2-methylidene-4-phenylthiane

C12H14S — CID 25185806

IUPAC2-methylidene-4-phenylthiane
SMILESC=C1CC(c2ccccc2)CCS1
InChIInChI=1S/C12H14S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyPYACIRQJHYEPDM-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.81
Rot. Bonds1

About 2-methylidene-4-phenylthiane

2-methylidene-4-phenylthiane (PubChem CID 25185806) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methylidene-4-phenylthiane.

Molecular Properties

Compound Name2-methylidene-4-phenylthiane
PubChem CID25185806
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name2-methylidene-4-phenylthiane
SMILESC=C1CC(c2ccccc2)CCS1
InChIInChI=1S/C12H14S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2
InChIKeyPYACIRQJHYEPDM-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-phenylthiane?
The IUPAC name of 2-methylidene-4-phenylthiane (CID 25185806) is 2-methylidene-4-phenylthiane.
What is the SMILES notation for 2-methylidene-4-phenylthiane?
The canonical SMILES for 2-methylidene-4-phenylthiane is C=C1CC(c2ccccc2)CCS1.
What is the InChIKey of 2-methylidene-4-phenylthiane?
The InChIKey is PYACIRQJHYEPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,12H,1,7-9H2.
What are the key properties of 2-methylidene-4-phenylthiane?
2-methylidene-4-phenylthiane has a molecular weight of 190.31 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-phenylthiane is sourced from PubChem (CID 25185806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).