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

C13H20O3S2 — CID 19366844

IUPAC3-(4-methoxyphenyl)sulfonylhexane-1-thiol
SMILESCCCC(CCS)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H20O3S2/c1-3-4-12(9-10-17)18(14,15)13-7-5-11(16-2)6-8-13/h5-8,12,17H,3-4,9-10H2,1-2H3
InChIKeySHMJSERYBLZGBT-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.96
Rot. Bonds7

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

3-(4-methoxyphenyl)sulfonylhexane-1-thiol (PubChem CID 19366844) has the molecular formula C13H20O3S2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonylhexane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonylhexane-1-thiol
PubChem CID19366844
Molecular FormulaC13H20O3S2
Molecular Weight288.43 g/mol
Exact Mass288.09
IUPAC Name3-(4-methoxyphenyl)sulfonylhexane-1-thiol
SMILESCCCC(CCS)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C13H20O3S2/c1-3-4-12(9-10-17)18(14,15)13-7-5-11(16-2)6-8-13/h5-8,12,17H,3-4,9-10H2,1-2H3
InChIKeySHMJSERYBLZGBT-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonylhexane-1-thiol?
The IUPAC name of 3-(4-methoxyphenyl)sulfonylhexane-1-thiol (CID 19366844) is 3-(4-methoxyphenyl)sulfonylhexane-1-thiol.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonylhexane-1-thiol?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonylhexane-1-thiol is CCCC(CCS)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonylhexane-1-thiol?
The InChIKey is SHMJSERYBLZGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S2/c1-3-4-12(9-10-17)18(14,15)13-7-5-11(16-2)6-8-13/h5-8,12,17H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonylhexane-1-thiol?
3-(4-methoxyphenyl)sulfonylhexane-1-thiol has a molecular weight of 288.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonylhexane-1-thiol is sourced from PubChem (CID 19366844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).