3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene

C9H12S — CID 91343123

IUPAC3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene
SMILESC1=CCC2CCSC2C=C1
InChIInChI=1S/C9H12S/c1-2-4-8-6-7-10-9(8)5-3-1/h1-3,5,8-9H,4,6-7H2
InChIKeySXAPKWHIRFVEMB-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.62
Rot. Bonds

About 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene

3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene (PubChem CID 91343123) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene.

Molecular Properties

Compound Name3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene
PubChem CID91343123
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene
SMILESC1=CCC2CCSC2C=C1
InChIInChI=1S/C9H12S/c1-2-4-8-6-7-10-9(8)5-3-1/h1-3,5,8-9H,4,6-7H2
InChIKeySXAPKWHIRFVEMB-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene?
The IUPAC name of 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene (CID 91343123) is 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene.
What is the SMILES notation for 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene?
The canonical SMILES for 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene is C1=CCC2CCSC2C=C1.
What is the InChIKey of 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene?
The InChIKey is SXAPKWHIRFVEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-2-4-8-6-7-10-9(8)5-3-1/h1-3,5,8-9H,4,6-7H2.
What are the key properties of 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene?
3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene has a molecular weight of 152.26 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene is sourced from PubChem (CID 91343123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).