(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium

C52H96N2O11S6Ti — CID 167634283

IUPAC(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium
SMILESCC(C)(C)[S@@](N)=O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.C[C@H](OC(=O)C1CC2(CC(=N[S@@](=O)C(C)(C)C)C2)C1)c1ccccc1.C[C@H](OC(=O)C1CC2(CC(=O)C2)C1)c1ccccc1.S.S.S.S.[Ti]
InChIInChI=1S/C20H27NO3S.C16H18O3.C4H11NOS.4C3H8O.4H2S.Ti/c1-14(15-8-6-5-7-9-15)24-18(22)16-10-20(11-16)12-17(13-20)21-25(23)19(2,3)4;1-11(12-5-3-2-4-6-12)19-15(18)13-7-16(8-13)9-14(17)10-16;1-4(2,3)7(5)6;4*1-3(2)4;;;;;/h5-9,14,16H,10-13H2,1-4H3;2-6,11,13H,7-10H2,1H3;5H2,1-3H3;4*3-4H,1-2H3;4*1H2;/b21-17-;;;;;;;;;;;/t14-,16?,20?,25-;11-;7-;;;;;;;;;/m000........./s1
InChIKeyNLFKQDKOEBFNBS-LKLZQQLNSA-N
MW1165.61 g/mol
LogP9.84
Rot. Bonds7

About (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium

(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium (PubChem CID 167634283) has the molecular formula C52H96N2O11S6Ti and a molecular weight of 1165.61 g/mol. Its IUPAC name is (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium.

Molecular Properties

Compound Name(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium
PubChem CID167634283
Molecular FormulaC52H96N2O11S6Ti
Molecular Weight1165.61 g/mol
Exact Mass1164.48
IUPAC Name(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium
SMILESCC(C)(C)[S@@](N)=O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.C[C@H](OC(=O)C1CC2(CC(=N[S@@](=O)C(C)(C)C)C2)C1)c1ccccc1.C[C@H](OC(=O)C1CC2(CC(=O)C2)C1)c1ccccc1.S.S.S.S.[Ti]
InChIInChI=1S/C20H27NO3S.C16H18O3.C4H11NOS.4C3H8O.4H2S.Ti/c1-14(15-8-6-5-7-9-15)24-18(22)16-10-20(11-16)12-17(13-20)21-25(23)19(2,3)4;1-11(12-5-3-2-4-6-12)19-15(18)13-7-16(8-13)9-14(17)10-16;1-4(2,3)7(5)6;4*1-3(2)4;;;;;/h5-9,14,16H,10-13H2,1-4H3;2-6,11,13H,7-10H2,1H3;5H2,1-3H3;4*3-4H,1-2H3;4*1H2;/b21-17-;;;;;;;;;;;/t14-,16?,20?,25-;11-;7-;;;;;;;;;/m000........./s1
InChIKeyNLFKQDKOEBFNBS-LKLZQQLNSA-N
XLogP9.84
TPSA223.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.61
LogP ≤ 59.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium with MolForge

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Related Compounds

[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 155402743
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 26181530
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
[(1R)-1-phenylethyl] (4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 174007538
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1S)-1-phenylethyl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7739997
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027

Frequently Asked Questions

What is the IUPAC name of (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium?
The IUPAC name of (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium (CID 167634283) is (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium.
What is the SMILES notation for (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium?
The canonical SMILES for (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium is CC(C)(C)[S@@](N)=O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.C[C@H](OC(=O)C1CC2(CC(=N[S@@](=O)C(C)(C)C)C2)C1)c1ccccc1.C[C@H](OC(=O)C1CC2(CC(=O)C2)C1)c1ccccc1.S.S.S.S.[Ti].
What is the InChIKey of (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium?
The InChIKey is NLFKQDKOEBFNBS-LKLZQQLNSA-N. The full InChI is InChI=1S/C20H27NO3S.C16H18O3.C4H11NOS.4C3H8O.4H2S.Ti/c1-14(15-8-6-5-7-9-15)24-18(22)16-10-20(11-16)12-17(13-20)21-25(23)19(2,3)4;1-11(12-5-3-2-4-6-12)19-15(18)13-7-16(8-13)9-14(17)10-16;1-4(2,3)7(5)6;4*1-3(2)4;;;;;/h5-9,14,16H,10-13H2,1-4H3;2-6,11,13H,7-10H2,1H3;5H2,1-3H3;4*3-4H,1-2H3;4*1H2;/b21-17-;;;;;;;;;;;/t14-,16?,20?,25-;11-;7-;;;;;;;;;/m000........./s1.
What are the key properties of (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium?
(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium has a molecular weight of 1165.61 g/mol, XLogP of 9.84, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium is sourced from PubChem (CID 167634283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).