3,4-dimethyl-2-phenylbenzenethiol

C14H14S — CID 20871539

IUPAC3,4-dimethyl-2-phenylbenzenethiol
SMILESCc1ccc(S)c(-c2ccccc2)c1C
InChIInChI=1S/C14H14S/c1-10-8-9-13(15)14(11(10)2)12-6-4-3-5-7-12/h3-9,15H,1-2H3
InChIKeyKVFHQMMXFMDTGY-UHFFFAOYSA-N
MW214.33 g/mol
LogP4.26
Rot. Bonds1

About 3,4-dimethyl-2-phenylbenzenethiol

3,4-dimethyl-2-phenylbenzenethiol (PubChem CID 20871539) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 3,4-dimethyl-2-phenylbenzenethiol.

Molecular Properties

Compound Name3,4-dimethyl-2-phenylbenzenethiol
PubChem CID20871539
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name3,4-dimethyl-2-phenylbenzenethiol
SMILESCc1ccc(S)c(-c2ccccc2)c1C
InChIInChI=1S/C14H14S/c1-10-8-9-13(15)14(11(10)2)12-6-4-3-5-7-12/h3-9,15H,1-2H3
InChIKeyKVFHQMMXFMDTGY-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 54.26
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 3,4-dimethyl-2-phenylbenzenethiol?
The IUPAC name of 3,4-dimethyl-2-phenylbenzenethiol (CID 20871539) is 3,4-dimethyl-2-phenylbenzenethiol.
What is the SMILES notation for 3,4-dimethyl-2-phenylbenzenethiol?
The canonical SMILES for 3,4-dimethyl-2-phenylbenzenethiol is Cc1ccc(S)c(-c2ccccc2)c1C.
What is the InChIKey of 3,4-dimethyl-2-phenylbenzenethiol?
The InChIKey is KVFHQMMXFMDTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-10-8-9-13(15)14(11(10)2)12-6-4-3-5-7-12/h3-9,15H,1-2H3.
What are the key properties of 3,4-dimethyl-2-phenylbenzenethiol?
3,4-dimethyl-2-phenylbenzenethiol has a molecular weight of 214.33 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-phenylbenzenethiol is sourced from PubChem (CID 20871539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).