3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene

C14H18OS — CID 166864979

IUPAC3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene
SMILESCOC1=CC2SCC(C3=CC=CCC3)C2C1
InChIInChI=1S/C14H18OS/c1-15-11-7-12-13(9-16-14(12)8-11)10-5-3-2-4-6-10/h2-3,5,8,12-14H,4,6-7,9H2,1H3
InChIKeyCCAWOXQMKBSAGB-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.54
Rot. Bonds2

About 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene

3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene (PubChem CID 166864979) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene
PubChem CID166864979
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene
SMILESCOC1=CC2SCC(C3=CC=CCC3)C2C1
InChIInChI=1S/C14H18OS/c1-15-11-7-12-13(9-16-14(12)8-11)10-5-3-2-4-6-10/h2-3,5,8,12-14H,4,6-7,9H2,1H3
InChIKeyCCAWOXQMKBSAGB-UHFFFAOYSA-N
XLogP3.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene?
The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene (CID 166864979) is 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene.
What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene?
The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene is COC1=CC2SCC(C3=CC=CCC3)C2C1.
What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene?
The InChIKey is CCAWOXQMKBSAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-15-11-7-12-13(9-16-14(12)8-11)10-5-3-2-4-6-10/h2-3,5,8,12-14H,4,6-7,9H2,1H3.
What are the key properties of 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene?
3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene has a molecular weight of 234.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,3-dien-1-yl-5-methoxy-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]thiophene is sourced from PubChem (CID 166864979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).