(S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide

C13H27NOS — CID 134965670

IUPAC(S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@](C)(CC(C)C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C13H27NOS/c1-8-9-13(7,10-11(2)3)14-16(15)12(4,5)6/h8,11,14H,1,9-10H2,2-7H3/t13-,16-/m0/s1
InChIKeyNACALVBGXUEQGX-BBRMVZONSA-N
MW245.43 g/mol
LogP3.42
Rot. Bonds6

About (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 134965670) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID134965670
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name(S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=CC[C@@](C)(CC(C)C)N[S@@](=O)C(C)(C)C
InChIInChI=1S/C13H27NOS/c1-8-9-13(7,10-11(2)3)14-16(15)12(4,5)6/h8,11,14H,1,9-10H2,2-7H3/t13-,16-/m0/s1
InChIKeyNACALVBGXUEQGX-BBRMVZONSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.42
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

2-methyl-N-[(4R)-6-methylhept-1-en-4-yl]propane-2-sulfinamide
CID 132574202
(S)-2-methyl-N-[(3R)-3-methylhex-5-en-3-yl]propane-2-sulfinamide
CID 125475744
(S)-N-[(3S)-2,3-dimethylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 134925990
(R)-N-[(3S)-2,3-dimethylhex-5-en-3-yl]-2-methylpropane-2-sulfinamide
CID 135000202
(R)-2-methyl-N-[(4R)-4-methyloct-1-en-4-yl]propane-2-sulfinamide
CID 146474161
(S)-2-methyl-N-[(4S)-6-methylhept-1-en-4-yl]propane-2-sulfinamide
CID 164848967
(R)-2-methyl-N-[(4R)-6-methylhept-1-en-4-yl]propane-2-sulfinamide
CID 164848979
N-(3-ethylhex-5-en-3-yl)-2-methylpropane-2-sulfinamide;molecular hydrogen
CID 164871229
2-methyl-N-(2-methylpent-4-en-2-yl)propane-2-sulfinamide
CID 164871272
2-methyl-N-(1-prop-2-enylcyclobutyl)propane-2-sulfinamide
CID 164871827
2-methyl-N-[(2R)-3-methylhex-5-en-2-yl]propane-2-sulfinamide
CID 169958216
2-methyl-N-(1-prop-2-enylcyclopentyl)propane-2-sulfinamide
CID 170428853

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide (CID 134965670) is (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide is C=CC[C@@](C)(CC(C)C)N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NACALVBGXUEQGX-BBRMVZONSA-N. The full InChI is InChI=1S/C13H27NOS/c1-8-9-13(7,10-11(2)3)14-16(15)12(4,5)6/h8,11,14H,1,9-10H2,2-7H3/t13-,16-/m0/s1.
What are the key properties of (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 245.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(4R)-4,6-dimethylhept-1-en-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134965670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).