(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide

C16H32N2O2S2 — CID 134957466

IUPAC(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](N[S@@](=O)C(C)(C)C)[C@H](CC=C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C16H32N2O2S2/c1-9-11-13(17-21(19)15(3,4)5)14(12-10-2)18-22(20)16(6,7)8/h9-10,13-14,17-18H,1-2,11-12H2,3-8H3/t13-,14-,21-,22-/m0/s1
InChIKeyRUCRXJRKRGVIFK-WJWAULOUSA-N
MW348.58 g/mol
LogP2.98
Rot. Bonds9

About (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 134957466) has the molecular formula C16H32N2O2S2 and a molecular weight of 348.58 g/mol. Its IUPAC name is (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID134957466
Molecular FormulaC16H32N2O2S2
Molecular Weight348.58 g/mol
Exact Mass348.19
IUPAC Name(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@H](N[S@@](=O)C(C)(C)C)[C@H](CC=C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C16H32N2O2S2/c1-9-11-13(17-21(19)15(3,4)5)14(12-10-2)18-22(20)16(6,7)8/h9-10,13-14,17-18H,1-2,11-12H2,3-8H3/t13-,14-,21-,22-/m0/s1
InChIKeyRUCRXJRKRGVIFK-WJWAULOUSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(4R)-dodec-1-en-4-yl]-2-methylpropane-2-sulfinamide
CID 135006016
(R)-N-[(4R,5R)-5-[[(R)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide
CID 11588303
(S)-2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide
CID 46944527
(S)-N-[(1S,6S)-6-[[(S)-tert-butylsulfinyl]amino]cyclohex-3-en-1-yl]-2-methylpropane-2-sulfinamide
CID 134967893
(R)-N-[(4R)-hept-1-en-4-yl]-2-methylpropane-2-sulfinamide
CID 135056974
N-[(4R)-dodec-1-en-4-yl]-2-methylpropane-2-sulfinamide
CID 101370606
(R)-2-methyl-N-[(4R)-tridec-1-en-4-yl]propane-2-sulfinamide
CID 11630835
(S)-2-methyl-N-[(4S)-pentadec-1-en-4-yl]propane-2-sulfinamide
CID 25171481
(S)-N-[(2R)-hept-6-en-2-yl]-2-methylpropane-2-sulfinamide
CID 49765629
2-methyl-N-[(4S)-tridec-1-en-4-yl]propane-2-sulfinamide
CID 102045077
2-methyl-N-[(4R)-tridec-1-en-4-yl]propane-2-sulfinamide
CID 102188989

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide (CID 134957466) is (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide is C=CC[C@H](N[S@@](=O)C(C)(C)C)[C@H](CC=C)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is RUCRXJRKRGVIFK-WJWAULOUSA-N. The full InChI is InChI=1S/C16H32N2O2S2/c1-9-11-13(17-21(19)15(3,4)5)14(12-10-2)18-22(20)16(6,7)8/h9-10,13-14,17-18H,1-2,11-12H2,3-8H3/t13-,14-,21-,22-/m0/s1.
What are the key properties of (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 348.58 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4S,5S)-5-[[(S)-tert-butylsulfinyl]amino]octa-1,7-dien-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134957466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).