ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide

C34H50N2O7S2 — CID 159384327

IUPACethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.CCOC(=O)c1cccc2c1CCCC2=O.CCOC(=O)c1cccc2c1CCC[C@@H]2N[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H25NO3S.C13H14O3.C4H11NOS/c1-5-21-16(19)14-10-6-9-13-12(14)8-7-11-15(13)18-22(20)17(2,3)4;1-2-16-13(15)11-7-3-6-10-9(11)5-4-8-12(10)14;1-4(2,3)7(5)6/h6,9-10,15,18H,5,7-8,11H2,1-4H3;3,6-7H,2,4-5,8H2,1H3;5H2,1-3H3/t15-,22-;;7-/m0.0/s1
InChIKeyLLHPBDOVQWGCRZ-LKBDBAEDSA-N
MW662.92 g/mol
LogP6.08
Rot. Bonds6

About ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide

ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide (PubChem CID 159384327) has the molecular formula C34H50N2O7S2 and a molecular weight of 662.92 g/mol. Its IUPAC name is ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Nameethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
PubChem CID159384327
Molecular FormulaC34H50N2O7S2
Molecular Weight662.92 g/mol
Exact Mass662.31
IUPAC Nameethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](N)=O.CCOC(=O)c1cccc2c1CCCC2=O.CCOC(=O)c1cccc2c1CCC[C@@H]2N[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H25NO3S.C13H14O3.C4H11NOS/c1-5-21-16(19)14-10-6-9-13-12(14)8-7-11-15(13)18-22(20)17(2,3)4;1-2-16-13(15)11-7-3-6-10-9(11)5-4-8-12(10)14;1-4(2,3)7(5)6/h6,9-10,15,18H,5,7-8,11H2,1-4H3;3,6-7H,2,4-5,8H2,1H3;5H2,1-3H3/t15-,22-;;7-/m0.0/s1
InChIKeyLLHPBDOVQWGCRZ-LKBDBAEDSA-N
XLogP6.08
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

ethyl 2,3-dihydro-1H-indene-4-carboxylate
CID 10888742
ethyl 4-oxo-2,3-dihydrothiochromene-8-carboxylate
CID 22334682
5-(ethylamino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105474285
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 2-cyclopropylbenzoate
CID 118105330
tert-butyl N-[(1R)-5-(N'-hydroxycarbamimidoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 123394794
methyl 5-amino-5,6,7,8-tetrahydronaphthalene-1-carboxylate;hydrochloride
CID 154878753
N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
CID 140616035
ethyl 1,1,4-trioxo-2,3-dihydrothiochromene-8-carboxylate
CID 126457125
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
ethyl 1-methyl-4-oxo-2,3-dihydroquinoline-8-carboxylate
CID 134348471
ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate
CID 83040061

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
The IUPAC name of ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide (CID 159384327) is ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
The canonical SMILES for ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](N)=O.CCOC(=O)c1cccc2c1CCCC2=O.CCOC(=O)c1cccc2c1CCC[C@@H]2N[S@@](=O)C(C)(C)C.
What is the InChIKey of ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
The InChIKey is LLHPBDOVQWGCRZ-LKBDBAEDSA-N. The full InChI is InChI=1S/C17H25NO3S.C13H14O3.C4H11NOS/c1-5-21-16(19)14-10-6-9-13-12(14)8-7-11-15(13)18-22(20)17(2,3)4;1-2-16-13(15)11-7-3-6-10-9(11)5-4-8-12(10)14;1-4(2,3)7(5)6/h6,9-10,15,18H,5,7-8,11H2,1-4H3;3,6-7H,2,4-5,8H2,1H3;5H2,1-3H3/t15-,22-;;7-/m0.0/s1.
What are the key properties of ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide?
ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide has a molecular weight of 662.92 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[(S)-tert-butylsulfinyl]amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylate;ethyl 5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate;(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159384327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).