5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene

C9H12S — CID 66806736

IUPAC5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene
SMILESCC1=CC=C2SCCC2C1
InChIInChI=1S/C9H12S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,8H,4-6H2,1H3
InChIKeyKVKCHOQZDODSHH-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.97
Rot. Bonds

About 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene

5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene (PubChem CID 66806736) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene
PubChem CID66806736
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene
SMILESCC1=CC=C2SCCC2C1
InChIInChI=1S/C9H12S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,8H,4-6H2,1H3
InChIKeyKVKCHOQZDODSHH-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene?
The IUPAC name of 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene (CID 66806736) is 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene.
What is the SMILES notation for 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene?
The canonical SMILES for 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene is CC1=CC=C2SCCC2C1.
What is the InChIKey of 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene?
The InChIKey is KVKCHOQZDODSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-3,8H,4-6H2,1H3.
What are the key properties of 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene?
5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene has a molecular weight of 152.26 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,4-tetrahydro-1-benzothiophene is sourced from PubChem (CID 66806736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).