4-(4-methylpentalen-1-yl)benzenethiol

C15H12S — CID 174955994

IUPAC4-(4-methylpentalen-1-yl)benzenethiol
SMILESCC1=CC=C2C1=CC=C2c1ccc(S)cc1
InChIInChI=1S/C15H12S/c1-10-2-7-15-13(10)8-9-14(15)11-3-5-12(16)6-4-11/h2-9,16H,1H3
InChIKeyLXGPANAJOIPXSZ-UHFFFAOYSA-N
MW224.33 g/mol
LogP4.18
Rot. Bonds1

About 4-(4-methylpentalen-1-yl)benzenethiol

4-(4-methylpentalen-1-yl)benzenethiol (PubChem CID 174955994) has the molecular formula C15H12S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(4-methylpentalen-1-yl)benzenethiol.

Molecular Properties

Compound Name4-(4-methylpentalen-1-yl)benzenethiol
PubChem CID174955994
Molecular FormulaC15H12S
Molecular Weight224.33 g/mol
Exact Mass224.07
IUPAC Name4-(4-methylpentalen-1-yl)benzenethiol
SMILESCC1=CC=C2C1=CC=C2c1ccc(S)cc1
InChIInChI=1S/C15H12S/c1-10-2-7-15-13(10)8-9-14(15)11-3-5-12(16)6-4-11/h2-9,16H,1H3
InChIKeyLXGPANAJOIPXSZ-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-methylpentalen-1-yl)benzenethiol?
The IUPAC name of 4-(4-methylpentalen-1-yl)benzenethiol (CID 174955994) is 4-(4-methylpentalen-1-yl)benzenethiol.
What is the SMILES notation for 4-(4-methylpentalen-1-yl)benzenethiol?
The canonical SMILES for 4-(4-methylpentalen-1-yl)benzenethiol is CC1=CC=C2C1=CC=C2c1ccc(S)cc1.
What is the InChIKey of 4-(4-methylpentalen-1-yl)benzenethiol?
The InChIKey is LXGPANAJOIPXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12S/c1-10-2-7-15-13(10)8-9-14(15)11-3-5-12(16)6-4-11/h2-9,16H,1H3.
What are the key properties of 4-(4-methylpentalen-1-yl)benzenethiol?
4-(4-methylpentalen-1-yl)benzenethiol has a molecular weight of 224.33 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentalen-1-yl)benzenethiol is sourced from PubChem (CID 174955994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).