(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene

C10H16S — CID 134355442

IUPAC(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
SMILESCC1=C[C@H]2CCCCC[C@H]2S1
InChIInChI=1S/C10H16S/c1-8-7-9-5-3-2-4-6-10(9)11-8/h7,9-10H,2-6H2,1H3/t9-,10-/m1/s1
InChIKeyCYBIWZMGYXSWKC-NXEZZACHSA-N
MW168.31 g/mol
LogP3.59
Rot. Bonds

About (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene

(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene (PubChem CID 134355442) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene.

Molecular Properties

Compound Name(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
PubChem CID134355442
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene
SMILESCC1=C[C@H]2CCCCC[C@H]2S1
InChIInChI=1S/C10H16S/c1-8-7-9-5-3-2-4-6-10(9)11-8/h7,9-10H,2-6H2,1H3/t9-,10-/m1/s1
InChIKeyCYBIWZMGYXSWKC-NXEZZACHSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
The IUPAC name of (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene (CID 134355442) is (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene.
What is the SMILES notation for (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
The canonical SMILES for (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene is CC1=C[C@H]2CCCCC[C@H]2S1.
What is the InChIKey of (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
The InChIKey is CYBIWZMGYXSWKC-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16S/c1-8-7-9-5-3-2-4-6-10(9)11-8/h7,9-10H,2-6H2,1H3/t9-,10-/m1/s1.
What are the key properties of (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene?
(3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene has a molecular weight of 168.31 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-methyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene is sourced from PubChem (CID 134355442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).