7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene

C9H9ClS — CID 118474892

IUPAC7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene
SMILESCC1=CC2C=CSC2C(Cl)=C1
InChIInChI=1S/C9H9ClS/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5,7,9H,1H3
InChIKeyPCMVGGHYEZMBFX-UHFFFAOYSA-N
MW184.69 g/mol
LogP3.31
Rot. Bonds

About 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene

7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene (PubChem CID 118474892) has the molecular formula C9H9ClS and a molecular weight of 184.69 g/mol. Its IUPAC name is 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene.

Molecular Properties

Compound Name7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene
PubChem CID118474892
Molecular FormulaC9H9ClS
Molecular Weight184.69 g/mol
Exact Mass184.01
IUPAC Name7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene
SMILESCC1=CC2C=CSC2C(Cl)=C1
InChIInChI=1S/C9H9ClS/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5,7,9H,1H3
InChIKeyPCMVGGHYEZMBFX-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene?
The IUPAC name of 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene (CID 118474892) is 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene.
What is the SMILES notation for 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene?
The canonical SMILES for 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene is CC1=CC2C=CSC2C(Cl)=C1.
What is the InChIKey of 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene?
The InChIKey is PCMVGGHYEZMBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClS/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5,7,9H,1H3.
What are the key properties of 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene?
7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene has a molecular weight of 184.69 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-3a,7a-dihydro-1-benzothiophene is sourced from PubChem (CID 118474892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).