(2-dodecylphenyl)methanethiol

C19H32S — CID 20833767

IUPAC(2-dodecylphenyl)methanethiol
SMILESCCCCCCCCCCCCc1ccccc1CS
InChIInChI=1S/C19H32S/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19(18)17-20/h12-13,15-16,20H,2-11,14,17H2,1H3
InChIKeyBHRMPAZMSYLRQO-UHFFFAOYSA-N
MW292.53 g/mol
LogP6.58
Rot. Bonds12

About (2-dodecylphenyl)methanethiol

(2-dodecylphenyl)methanethiol (PubChem CID 20833767) has the molecular formula C19H32S and a molecular weight of 292.53 g/mol. Its IUPAC name is (2-dodecylphenyl)methanethiol.

Molecular Properties

Compound Name(2-dodecylphenyl)methanethiol
PubChem CID20833767
Molecular FormulaC19H32S
Molecular Weight292.53 g/mol
Exact Mass292.22
IUPAC Name(2-dodecylphenyl)methanethiol
SMILESCCCCCCCCCCCCc1ccccc1CS
InChIInChI=1S/C19H32S/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19(18)17-20/h12-13,15-16,20H,2-11,14,17H2,1H3
InChIKeyBHRMPAZMSYLRQO-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-dodecylphenyl)methanethiol?
The IUPAC name of (2-dodecylphenyl)methanethiol (CID 20833767) is (2-dodecylphenyl)methanethiol.
What is the SMILES notation for (2-dodecylphenyl)methanethiol?
The canonical SMILES for (2-dodecylphenyl)methanethiol is CCCCCCCCCCCCc1ccccc1CS.
What is the InChIKey of (2-dodecylphenyl)methanethiol?
The InChIKey is BHRMPAZMSYLRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19(18)17-20/h12-13,15-16,20H,2-11,14,17H2,1H3.
What are the key properties of (2-dodecylphenyl)methanethiol?
(2-dodecylphenyl)methanethiol has a molecular weight of 292.53 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecylphenyl)methanethiol is sourced from PubChem (CID 20833767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).