(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol

C19H32OS — CID 11232092

IUPAC(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
SMILESCCCCCCCCCC[C@H](O)CSc1ccc(C)cc1
InChIInChI=1S/C19H32OS/c1-3-4-5-6-7-8-9-10-11-18(20)16-21-19-14-12-17(2)13-15-19/h12-15,18,20H,3-11,16H2,1-2H3/t18-/m0/s1
InChIKeyNZINTDVTGXGIFL-SFHVURJKSA-N
MW308.53 g/mol
LogP5.98
Rot. Bonds12

About (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol

(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol (PubChem CID 11232092) has the molecular formula C19H32OS and a molecular weight of 308.53 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
PubChem CID11232092
Molecular FormulaC19H32OS
Molecular Weight308.53 g/mol
Exact Mass308.22
IUPAC Name(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol
SMILESCCCCCCCCCC[C@H](O)CSc1ccc(C)cc1
InChIInChI=1S/C19H32OS/c1-3-4-5-6-7-8-9-10-11-18(20)16-21-19-14-12-17(2)13-15-19/h12-15,18,20H,3-11,16H2,1-2H3/t18-/m0/s1
InChIKeyNZINTDVTGXGIFL-SFHVURJKSA-N
XLogP5.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
(4-(Tert-butylsulfanyl)phenyl)methanol
CID 11830367
(3-Hexadecoxy-2-methoxypropyl)-(2-hydroxyethyl)-methylsulfanium;4-methylbenzenesulfonate
CID 44304128
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
1,3-Propanediol, 2-(p-(butylthio)phenyl)-2-ethyl-
CID 213096
(4-(Propan-2-ylsulfanyl)phenyl)methanol
CID 54216650
[4-(Propylsulfanyl)phenyl]methanol
CID 63812902
(4-((2-Methylpropyl)sulfanyl)phenyl)methanol
CID 63814318
2-Phenyl-2-phenylthioethanol
CID 11264720
1-(Phenylsulfanyl)-2-octanol
CID 11276474
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol (CID 11232092) is (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol is CCCCCCCCCC[C@H](O)CSc1ccc(C)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol?
The InChIKey is NZINTDVTGXGIFL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H32OS/c1-3-4-5-6-7-8-9-10-11-18(20)16-21-19-14-12-17(2)13-15-19/h12-15,18,20H,3-11,16H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol?
(2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol has a molecular weight of 308.53 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfanyldodecan-2-ol is sourced from PubChem (CID 11232092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).