(4-undecylphenyl)methanethiol

C18H30S — CID 152658546

IUPAC(4-undecylphenyl)methanethiol
SMILESCCCCCCCCCCCc1ccc(CS)cc1
InChIInChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-11-17-12-14-18(16-19)15-13-17/h12-15,19H,2-11,16H2,1H3
InChIKeyZJBATIFQYQGCRM-UHFFFAOYSA-N
MW278.50 g/mol
LogP6.19
Rot. Bonds11

About (4-undecylphenyl)methanethiol

(4-undecylphenyl)methanethiol (PubChem CID 152658546) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is (4-undecylphenyl)methanethiol.

Molecular Properties

Compound Name(4-undecylphenyl)methanethiol
PubChem CID152658546
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name(4-undecylphenyl)methanethiol
SMILESCCCCCCCCCCCc1ccc(CS)cc1
InChIInChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-11-17-12-14-18(16-19)15-13-17/h12-15,19H,2-11,16H2,1H3
InChIKeyZJBATIFQYQGCRM-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 56.19
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'}

Analyze (4-undecylphenyl)methanethiol 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

1-butyl-4-nonylbenzene
CID 59545302
1-ethyl-4-octacosylbenzene
CID 175218304
8-[4-(sulfanylmethyl)phenyl]octane-1-thiol
CID 86216591
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
4-dodecylaniline;nonadecane
CID 155059812
(4-heptylphenyl)borane
CID 123446258
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
CID 59957588
CID 59957588
bis(4-hexylphenyl)tin
CID 177496129
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455

Frequently Asked Questions

What is the IUPAC name of (4-undecylphenyl)methanethiol?
The IUPAC name of (4-undecylphenyl)methanethiol (CID 152658546) is (4-undecylphenyl)methanethiol.
What is the SMILES notation for (4-undecylphenyl)methanethiol?
The canonical SMILES for (4-undecylphenyl)methanethiol is CCCCCCCCCCCc1ccc(CS)cc1.
What is the InChIKey of (4-undecylphenyl)methanethiol?
The InChIKey is ZJBATIFQYQGCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-2-3-4-5-6-7-8-9-10-11-17-12-14-18(16-19)15-13-17/h12-15,19H,2-11,16H2,1H3.
What are the key properties of (4-undecylphenyl)methanethiol?
(4-undecylphenyl)methanethiol has a molecular weight of 278.50 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-undecylphenyl)methanethiol is sourced from PubChem (CID 152658546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).