1-chloropentadecane-4-thiol

C15H31ClS — CID 23061573

IUPAC1-chloropentadecane-4-thiol
SMILESCCCCCCCCCCCC(S)CCCCl
InChIInChI=1S/C15H31ClS/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16/h15,17H,2-14H2,1H3
InChIKeyRBPXISUJXYQQRL-UHFFFAOYSA-N
MW278.93 g/mol
LogP6.22
Rot. Bonds13

About 1-chloropentadecane-4-thiol

1-chloropentadecane-4-thiol (PubChem CID 23061573) has the molecular formula C15H31ClS and a molecular weight of 278.93 g/mol. Its IUPAC name is 1-chloropentadecane-4-thiol.

Molecular Properties

Compound Name1-chloropentadecane-4-thiol
PubChem CID23061573
Molecular FormulaC15H31ClS
Molecular Weight278.93 g/mol
Exact Mass278.18
IUPAC Name1-chloropentadecane-4-thiol
SMILESCCCCCCCCCCCC(S)CCCCl
InChIInChI=1S/C15H31ClS/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16/h15,17H,2-14H2,1H3
InChIKeyRBPXISUJXYQQRL-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.93
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-chloropentadecane-4-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloropentadecane-4-thiol?
The IUPAC name of 1-chloropentadecane-4-thiol (CID 23061573) is 1-chloropentadecane-4-thiol.
What is the SMILES notation for 1-chloropentadecane-4-thiol?
The canonical SMILES for 1-chloropentadecane-4-thiol is CCCCCCCCCCCC(S)CCCCl.
What is the InChIKey of 1-chloropentadecane-4-thiol?
The InChIKey is RBPXISUJXYQQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31ClS/c1-2-3-4-5-6-7-8-9-10-12-15(17)13-11-14-16/h15,17H,2-14H2,1H3.
What are the key properties of 1-chloropentadecane-4-thiol?
1-chloropentadecane-4-thiol has a molecular weight of 278.93 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentadecane-4-thiol is sourced from PubChem (CID 23061573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).