(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone

C14H12OS — CID 175540001

IUPAC(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
SMILESCC12C=CC(C(=O)c3ccccc3)=CC1S2
InChIInChI=1S/C14H12OS/c1-14-8-7-11(9-12(14)16-14)13(15)10-5-3-2-4-6-10/h2-9,12H,1H3
InChIKeyGBLGZXYLOAHRPY-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.24
Rot. Bonds2

About (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone

(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone (PubChem CID 175540001) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
PubChem CID175540001
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
SMILESCC12C=CC(C(=O)c3ccccc3)=CC1S2
InChIInChI=1S/C14H12OS/c1-14-8-7-11(9-12(14)16-14)13(15)10-5-3-2-4-6-10/h2-9,12H,1H3
InChIKeyGBLGZXYLOAHRPY-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone?
The IUPAC name of (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone (CID 175540001) is (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone.
What is the SMILES notation for (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone?
The canonical SMILES for (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone is CC12C=CC(C(=O)c3ccccc3)=CC1S2.
What is the InChIKey of (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone?
The InChIKey is GBLGZXYLOAHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c1-14-8-7-11(9-12(14)16-14)13(15)10-5-3-2-4-6-10/h2-9,12H,1H3.
What are the key properties of (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone?
(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone has a molecular weight of 228.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone is sourced from PubChem (CID 175540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).