2-dodecylbenzenecarbothioic S-acid

C19H30OS — CID 19748613

IUPAC2-dodecylbenzenecarbothioic S-acid
SMILESCCCCCCCCCCCCc1ccccc1C(=O)S
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21/h12-13,15-16H,2-11,14H2,1H3,(H,20,21)
InChIKeyFSRAEEJMOCSPFH-UHFFFAOYSA-N
MW306.51 g/mol
LogP6.22
Rot. Bonds12

About 2-dodecylbenzenecarbothioic S-acid

2-dodecylbenzenecarbothioic S-acid (PubChem CID 19748613) has the molecular formula C19H30OS and a molecular weight of 306.51 g/mol. Its IUPAC name is 2-dodecylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-dodecylbenzenecarbothioic S-acid
PubChem CID19748613
Molecular FormulaC19H30OS
Molecular Weight306.51 g/mol
Exact Mass306.20
IUPAC Name2-dodecylbenzenecarbothioic S-acid
SMILESCCCCCCCCCCCCc1ccccc1C(=O)S
InChIInChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21/h12-13,15-16H,2-11,14H2,1H3,(H,20,21)
InChIKeyFSRAEEJMOCSPFH-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 56.22
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'}

Analyze 2-dodecylbenzenecarbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-octylbenzamide
CID 11148995
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
1-(2-octadecylphenyl)butan-1-one
CID 174561443
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2-docosylbenzenecarboperoxoic acid
CID 90868590
phenyl-(2-tridecylphenyl)methanone
CID 159151783
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
potassium 2-pentylbenzoate
CID 175429572

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenecarbothioic S-acid?
The IUPAC name of 2-dodecylbenzenecarbothioic S-acid (CID 19748613) is 2-dodecylbenzenecarbothioic S-acid.
What is the SMILES notation for 2-dodecylbenzenecarbothioic S-acid?
The canonical SMILES for 2-dodecylbenzenecarbothioic S-acid is CCCCCCCCCCCCc1ccccc1C(=O)S.
What is the InChIKey of 2-dodecylbenzenecarbothioic S-acid?
The InChIKey is FSRAEEJMOCSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30OS/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)19(20)21/h12-13,15-16H,2-11,14H2,1H3,(H,20,21).
What are the key properties of 2-dodecylbenzenecarbothioic S-acid?
2-dodecylbenzenecarbothioic S-acid has a molecular weight of 306.51 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylbenzenecarbothioic S-acid is sourced from PubChem (CID 19748613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).