N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide

C14H31NO2S — CID 53487465

IUPACN-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)[C@H](C[C@H](O)C(C)(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C14H31NO2S/c1-10(2)11(9-12(16)13(3,4)5)15-18(17)14(6,7)8/h10-12,15-16H,9H2,1-8H3/t11-,12-,18?/m0/s1
InChIKeyLHUBXYRAGCIRGZ-WOWAASLYSA-N
MW277.47 g/mol
LogP2.86
Rot. Bonds5

About N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 53487465) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID53487465
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC NameN-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)[C@H](C[C@H](O)C(C)(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C14H31NO2S/c1-10(2)11(9-12(16)13(3,4)5)15-18(17)14(6,7)8/h10-12,15-16H,9H2,1-8H3/t11-,12-,18?/m0/s1
InChIKeyLHUBXYRAGCIRGZ-WOWAASLYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[(3S)-2-methylpentan-3-yl]propane-2-sulfinamide
CID 101468580
(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
CID 11031847
N-[(2R)-3,3-dimethylbutan-2-yl]-2-methylpropane-2-sulfinamide
CID 102403460
ethyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-6-methylheptanoate
CID 71661937
(R)-N-[(2R)-butan-2-yl]-2-methylpropane-2-sulfinamide
CID 135056564
(S)-2-methyl-N-[(2S)-pentan-2-yl]propane-2-sulfinamide
CID 135057244
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
(R)-N-[(2S)-3-fluoro-4-methylpent-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 176786703
N-[(1R,3R)-3-hydroxy-5-methyl-1-phenylhexyl]-2-methylpropane-2-sulfinamide
CID 53487456
N-[(1S,3R)-3-hydroxy-5-methyl-1-phenylhexyl]-2-methylpropane-2-sulfinamide
CID 53487457
[(2S)-2-[[(S)-tert-butylsulfinyl]amino]-3,3-difluoropropyl] 2,2-dimethylpropanoate
CID 171590277
N-[(2R)-hexan-2-yl]-2-methylpropane-2-sulfinamide
CID 101035801

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide (CID 53487465) is N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide is CC(C)[C@H](C[C@H](O)C(C)(C)C)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is LHUBXYRAGCIRGZ-WOWAASLYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-10(2)11(9-12(16)13(3,4)5)15-18(17)14(6,7)8/h10-12,15-16H,9H2,1-8H3/t11-,12-,18?/m0/s1.
What are the key properties of N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 277.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-hydroxy-2,6,6-trimethylheptan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 53487465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).