2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

C10H18S — CID 12575101

IUPAC2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1SC2CCCCC2C1C
InChIInChI=1S/C10H18S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h7-10H,3-6H2,1-2H3
InChIKeyDYJZSXHIGGXDFY-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.32
Rot. Bonds

About 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene

2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (PubChem CID 12575101) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.

Molecular Properties

Compound Name2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
PubChem CID12575101
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
SMILESCC1SC2CCCCC2C1C
InChIInChI=1S/C10H18S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h7-10H,3-6H2,1-2H3
InChIKeyDYJZSXHIGGXDFY-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The IUPAC name of 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene (CID 12575101) is 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene.
What is the SMILES notation for 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The canonical SMILES for 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is CC1SC2CCCCC2C1C.
What is the InChIKey of 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
The InChIKey is DYJZSXHIGGXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-7-8(2)11-10-6-4-3-5-9(7)10/h7-10H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene?
2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene has a molecular weight of 170.32 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene is sourced from PubChem (CID 12575101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).