3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene

C11H12S — CID 145460743

IUPAC3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene
SMILESCC1=CCCC(c2ccsc2)=C1
InChIInChI=1S/C11H12S/c1-9-3-2-4-10(7-9)11-5-6-12-8-11/h3,5-8H,2,4H2,1H3
InChIKeyHPWNJJBIVRFMEC-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.87
Rot. Bonds1

About 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene

3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene (PubChem CID 145460743) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene.

Molecular Properties

Compound Name3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene
PubChem CID145460743
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene
SMILESCC1=CCCC(c2ccsc2)=C1
InChIInChI=1S/C11H12S/c1-9-3-2-4-10(7-9)11-5-6-12-8-11/h3,5-8H,2,4H2,1H3
InChIKeyHPWNJJBIVRFMEC-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene?
The IUPAC name of 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene (CID 145460743) is 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene.
What is the SMILES notation for 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene?
The canonical SMILES for 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene is CC1=CCCC(c2ccsc2)=C1.
What is the InChIKey of 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene?
The InChIKey is HPWNJJBIVRFMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-9-3-2-4-10(7-9)11-5-6-12-8-11/h3,5-8H,2,4H2,1H3.
What are the key properties of 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene?
3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene has a molecular weight of 176.28 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene is sourced from PubChem (CID 145460743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).