(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide

C18H29NOS — CID 46946716

IUPAC(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC(C)(C)[C@H](CCc1ccccc1)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C18H29NOS/c1-7-18(5,6)16(19-21(20)17(2,3)4)14-13-15-11-9-8-10-12-15/h7-12,16,19H,1,13-14H2,2-6H3/t16-,21-/m0/s1
InChIKeyPLUUZXOFKZXEDD-KKSFZXQISA-N
MW307.50 g/mol
LogP4.25
Rot. Bonds7

About (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 46946716) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID46946716
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC(C)(C)[C@H](CCc1ccccc1)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C18H29NOS/c1-7-18(5,6)16(19-21(20)17(2,3)4)14-13-15-11-9-8-10-12-15/h7-12,16,19H,1,13-14H2,2-6H3/t16-,21-/m0/s1
InChIKeyPLUUZXOFKZXEDD-KKSFZXQISA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-(4,4-dimethyl-1-phenylhex-5-en-3-yl)benzohydrazide
CID 101142591
N-(1,4-diphenylbutan-2-yl)-2-methylpropane-2-sulfinamide
CID 101420817
methyl (2S)-2-[[(3R)-4,4-dimethyl-1-phenylhex-5-en-3-yl]amino]-2-phenylacetate
CID 11291095
(3-methoxy-4,4-dimethylhex-5-enyl)benzene
CID 13449105
(R)-2-methyl-N-[(3R,4S)-2-methyl-4-phenylhex-5-en-3-yl]propane-2-sulfinamide
CID 134968659
(4R)-4-(tert-butylsulfinylamino)-4-[hydroxy(2-phenylethyl)phosphoryl]butanoic acid
CID 166771339
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
CID 101410900
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
2-methyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]propane-2-sulfinamide
CID 102140135
N-[(1R)-1-[(1R,2R)-2-ethyl-6-oxocyclohexyl]-3-phenylpropyl]-2-methylpropane-2-sulfinamide
CID 101472152
(R)-N-[(1R)-1-fluoro-1-phenylbut-3-en-2-yl]-2-methylpropane-2-sulfinamide
CID 67270473
2-methyl-N-[1-(1,3-oxazol-2-yl)-4-phenylbutyl]propane-2-sulfinamide
CID 167271474

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide (CID 46946716) is (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide is C=CC(C)(C)[C@H](CCc1ccccc1)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PLUUZXOFKZXEDD-KKSFZXQISA-N. The full InChI is InChI=1S/C18H29NOS/c1-7-18(5,6)16(19-21(20)17(2,3)4)14-13-15-11-9-8-10-12-15/h7-12,16,19H,1,13-14H2,2-6H3/t16-,21-/m0/s1.
What are the key properties of (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 307.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3S)-4,4-dimethyl-1-phenylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46946716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).