4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol

C15H16S2 — CID 10956310

IUPAC4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol
SMILESCC(C)(c1ccc(S)cc1)c1ccc(S)cc1
InChIInChI=1S/C15H16S2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyDIFMOXDTKAEVHX-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.59
Rot. Bonds2

About 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol

4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol (PubChem CID 10956310) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol.

Molecular Properties

Compound Name4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol
PubChem CID10956310
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol
SMILESCC(C)(c1ccc(S)cc1)c1ccc(S)cc1
InChIInChI=1S/C15H16S2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyDIFMOXDTKAEVHX-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol?
The IUPAC name of 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol (CID 10956310) is 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol.
What is the SMILES notation for 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol?
The canonical SMILES for 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol is CC(C)(c1ccc(S)cc1)c1ccc(S)cc1.
What is the InChIKey of 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol?
The InChIKey is DIFMOXDTKAEVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3.
What are the key properties of 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol?
4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol has a molecular weight of 260.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfanylphenyl)propan-2-yl]benzenethiol is sourced from PubChem (CID 10956310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).