2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one

C16H16OS — CID 18472473

IUPAC2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one
SMILESCc1ccc(-c2cc3c(s2)CCCCC3=O)cc1
InChIInChI=1S/C16H16OS/c1-11-6-8-12(9-7-11)16-10-13-14(17)4-2-3-5-15(13)18-16/h6-10H,2-5H2,1H3
InChIKeyHZBZGMHKIDSXDF-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.63
Rot. Bonds1

About 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one

2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one (PubChem CID 18472473) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one
PubChem CID18472473
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one
SMILESCc1ccc(-c2cc3c(s2)CCCCC3=O)cc1
InChIInChI=1S/C16H16OS/c1-11-6-8-12(9-7-11)16-10-13-14(17)4-2-3-5-15(13)18-16/h6-10H,2-5H2,1H3
InChIKeyHZBZGMHKIDSXDF-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one?
The IUPAC name of 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one (CID 18472473) is 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one.
What is the SMILES notation for 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one?
The canonical SMILES for 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one is Cc1ccc(-c2cc3c(s2)CCCCC3=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one?
The InChIKey is HZBZGMHKIDSXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-11-6-8-12(9-7-11)16-10-13-14(17)4-2-3-5-15(13)18-16/h6-10H,2-5H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one?
2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one has a molecular weight of 256.37 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5,6,7,8-tetrahydrocyclohepta[b]thiophen-4-one is sourced from PubChem (CID 18472473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).