(2S)-2-hexyl-2-methyldecanethioic S-acid

C17H34OS — CID 54063202

IUPAC(2S)-2-hexyl-2-methyldecanethioic S-acid
SMILESCCCCCCCC[C@](C)(CCCCCC)C(=O)S
InChIInChI=1S/C17H34OS/c1-4-6-8-10-11-13-15-17(3,16(18)19)14-12-9-7-5-2/h4-15H2,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyMBEQSECJGJRIDW-KRWDZBQOSA-N
MW286.52 g/mol
LogP6.17
Rot. Bonds13

About (2S)-2-hexyl-2-methyldecanethioic S-acid

(2S)-2-hexyl-2-methyldecanethioic S-acid (PubChem CID 54063202) has the molecular formula C17H34OS and a molecular weight of 286.52 g/mol. Its IUPAC name is (2S)-2-hexyl-2-methyldecanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-hexyl-2-methyldecanethioic S-acid
PubChem CID54063202
Molecular FormulaC17H34OS
Molecular Weight286.52 g/mol
Exact Mass286.23
IUPAC Name(2S)-2-hexyl-2-methyldecanethioic S-acid
SMILESCCCCCCCC[C@](C)(CCCCCC)C(=O)S
InChIInChI=1S/C17H34OS/c1-4-6-8-10-11-13-15-17(3,16(18)19)14-12-9-7-5-2/h4-15H2,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyMBEQSECJGJRIDW-KRWDZBQOSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dioctylundecanethioic S-acid
CID 87743498
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
2-hexyl-2-methylpentadecanoate
CID 57350898
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184
4-hexyl-1-hydroxy-4-methyldecan-3-one
CID 130315803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hexyl-2-methyldecanethioic S-acid?
The IUPAC name of (2S)-2-hexyl-2-methyldecanethioic S-acid (CID 54063202) is (2S)-2-hexyl-2-methyldecanethioic S-acid.
What is the SMILES notation for (2S)-2-hexyl-2-methyldecanethioic S-acid?
The canonical SMILES for (2S)-2-hexyl-2-methyldecanethioic S-acid is CCCCCCCC[C@](C)(CCCCCC)C(=O)S.
What is the InChIKey of (2S)-2-hexyl-2-methyldecanethioic S-acid?
The InChIKey is MBEQSECJGJRIDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H34OS/c1-4-6-8-10-11-13-15-17(3,16(18)19)14-12-9-7-5-2/h4-15H2,1-3H3,(H,18,19)/t17-/m0/s1.
What are the key properties of (2S)-2-hexyl-2-methyldecanethioic S-acid?
(2S)-2-hexyl-2-methyldecanethioic S-acid has a molecular weight of 286.52 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hexyl-2-methyldecanethioic S-acid is sourced from PubChem (CID 54063202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).