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

C9H16S — CID 573235

IUPAC1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCC1SCC2CCCCC21
InChIInChI=1S/C9H16S/c1-7-9-5-3-2-4-8(9)6-10-7/h7-9H,2-6H2,1H3
InChIKeyQIOVUTWHCKLQAT-UHFFFAOYSA-N
MW156.29 g/mol
LogP2.93
Rot. Bonds

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

1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (PubChem CID 573235) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.

Molecular Properties

Compound Name1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
PubChem CID573235
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
SMILESCC1SCC2CCCCC21
InChIInChI=1S/C9H16S/c1-7-9-5-3-2-4-8(9)6-10-7/h7-9H,2-6H2,1H3
InChIKeyQIOVUTWHCKLQAT-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3a,4,5,6,7,7a-Octahydro-2-benzothiophene
CID 565574
Octahydrobenzothiophene
CID 567499
Dodecahydrodibenzothiophene
CID 14440857
4,6-Dimethylperhydrodibenzothiophene
CID 86219056
Benzo[b]thiophene, octahydro-2-methyl (2alpha, 3abeta, 7abeta)-
CID 535099
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium
CID 5256278
Benzo[c]thiophene, octahydro-, cis-
CID 12602744
2-Iodo-2-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene
CID 13032528
2-Methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-2-ium iodide
CID 176443603
5-Fluoro-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzothiophene
CID 44558396
8-Thiabicyclo[4.3.0]nonane S-oxide
CID 565415
2-Propyloctahydro-1-benzothiophene
CID 587940

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The IUPAC name of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene (CID 573235) is 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene.
What is the SMILES notation for 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The canonical SMILES for 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is CC1SCC2CCCCC21.
What is the InChIKey of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
The InChIKey is QIOVUTWHCKLQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-7-9-5-3-2-4-8(9)6-10-7/h7-9H,2-6H2,1H3.
What are the key properties of 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene?
1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene has a molecular weight of 156.29 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophene is sourced from PubChem (CID 573235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).