1-(4-methoxyphenyl)sulfonylheptane-3-thiol

C14H22O3S2 — CID 15516781

IUPAC1-(4-methoxyphenyl)sulfonylheptane-3-thiol
SMILESCCCCC(S)CCS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H22O3S2/c1-3-4-5-13(18)10-11-19(15,16)14-8-6-12(17-2)7-9-14/h6-9,13,18H,3-5,10-11H2,1-2H3
InChIKeyXJUQEFFNMKAWSV-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.35
Rot. Bonds8

About 1-(4-methoxyphenyl)sulfonylheptane-3-thiol

1-(4-methoxyphenyl)sulfonylheptane-3-thiol (PubChem CID 15516781) has the molecular formula C14H22O3S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonylheptane-3-thiol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonylheptane-3-thiol
PubChem CID15516781
Molecular FormulaC14H22O3S2
Molecular Weight302.46 g/mol
Exact Mass302.10
IUPAC Name1-(4-methoxyphenyl)sulfonylheptane-3-thiol
SMILESCCCCC(S)CCS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H22O3S2/c1-3-4-5-13(18)10-11-19(15,16)14-8-6-12(17-2)7-9-14/h6-9,13,18H,3-5,10-11H2,1-2H3
InChIKeyXJUQEFFNMKAWSV-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)sulfonylheptane-3-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-(4-methoxyphenyl)sulfonylheptane-3-thiol?
The IUPAC name of 1-(4-methoxyphenyl)sulfonylheptane-3-thiol (CID 15516781) is 1-(4-methoxyphenyl)sulfonylheptane-3-thiol.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonylheptane-3-thiol?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonylheptane-3-thiol is CCCCC(S)CCS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonylheptane-3-thiol?
The InChIKey is XJUQEFFNMKAWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S2/c1-3-4-5-13(18)10-11-19(15,16)14-8-6-12(17-2)7-9-14/h6-9,13,18H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonylheptane-3-thiol?
1-(4-methoxyphenyl)sulfonylheptane-3-thiol has a molecular weight of 302.46 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonylheptane-3-thiol is sourced from PubChem (CID 15516781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).