5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride

C10H11ClOS — CID 6485363

IUPAC5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
SMILESCC1CCc2sc(C(=O)Cl)cc2C1
InChIInChI=1S/C10H11ClOS/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3
InChIKeyRAQMTDUDQJTUHH-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.25
Rot. Bonds1

About 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride

5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride (PubChem CID 6485363) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride.

Molecular Properties

Compound Name5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
PubChem CID6485363
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
SMILESCC1CCc2sc(C(=O)Cl)cc2C1
InChIInChI=1S/C10H11ClOS/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3
InChIKeyRAQMTDUDQJTUHH-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
N-(2-hydroxyethyl)-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60655141
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
2-methyl-2-[methyl-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62818112
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
(5R)-N-(2-adamantylideneamino)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430681
(2S)-4-hydroxy-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61152528
4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride?
The IUPAC name of 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride (CID 6485363) is 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride.
What is the SMILES notation for 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride?
The canonical SMILES for 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride is CC1CCc2sc(C(=O)Cl)cc2C1.
What is the InChIKey of 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride?
The InChIKey is RAQMTDUDQJTUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3.
What are the key properties of 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride?
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride has a molecular weight of 214.72 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride is sourced from PubChem (CID 6485363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).