1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene

C12H16S — CID 90201755

IUPAC1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene
SMILESCc1sc(C)c2c1CC1CCCC21
InChIInChI=1S/C12H16S/c1-7-11-6-9-4-3-5-10(9)12(11)8(2)13-7/h9-10H,3-6H2,1-2H3
InChIKeyVPQYJCLIFWJQDE-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.80
Rot. Bonds

About 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene

1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene (PubChem CID 90201755) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene.

Molecular Properties

Compound Name1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene
PubChem CID90201755
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene
SMILESCc1sc(C)c2c1CC1CCCC21
InChIInChI=1S/C12H16S/c1-7-11-6-9-4-3-5-10(9)12(11)8(2)13-7/h9-10H,3-6H2,1-2H3
InChIKeyVPQYJCLIFWJQDE-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
The IUPAC name of 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene (CID 90201755) is 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene.
What is the SMILES notation for 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
The canonical SMILES for 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene is Cc1sc(C)c2c1CC1CCCC21.
What is the InChIKey of 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
The InChIKey is VPQYJCLIFWJQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-7-11-6-9-4-3-5-10(9)12(11)8(2)13-7/h9-10H,3-6H2,1-2H3.
What are the key properties of 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene?
1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene has a molecular weight of 192.33 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3b,4,5,6,6a,7-hexahydropentaleno[1,2-c]thiophene is sourced from PubChem (CID 90201755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).