1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene

C9H11ClS — CID 133059990

IUPAC1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene
SMILESCc1sc(Cl)c2c1CCCC2
InChIInChI=1S/C9H11ClS/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2-5H2,1H3
InChIKeyBANPOURLUWISSI-UHFFFAOYSA-N
MW186.71 g/mol
LogP3.59
Rot. Bonds

About 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene

1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene (PubChem CID 133059990) has the molecular formula C9H11ClS and a molecular weight of 186.71 g/mol. Its IUPAC name is 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene.

Molecular Properties

Compound Name1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene
PubChem CID133059990
Molecular FormulaC9H11ClS
Molecular Weight186.71 g/mol
Exact Mass186.03
IUPAC Name1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene
SMILESCc1sc(Cl)c2c1CCCC2
InChIInChI=1S/C9H11ClS/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2-5H2,1H3
InChIKeyBANPOURLUWISSI-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.71
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dimethyl-5,6-dihydro-4H-cyclopenta[c]thiophene
CID 129040041
1-fluoro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene
CID 133059066
2,3-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene;ethane
CID 90932941
1-methyl-3-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]thiophene
CID 155737590
2,3-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzodithiine-5,10-dione
CID 167045845
ethane;(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)phosphane
CID 143997008
2-[4,10-bis(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-ylidene]propanedinitrile
CID 89377813
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
[3-(3-methyl-4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-5-yl] thiohypofluorite
CID 146589987
2-chloro-4,5-dimethylthiophen-3-amine
CID 114749344
4-chloro-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 19744207

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene?
The IUPAC name of 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene (CID 133059990) is 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene.
What is the SMILES notation for 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene?
The canonical SMILES for 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene is Cc1sc(Cl)c2c1CCCC2.
What is the InChIKey of 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene?
The InChIKey is BANPOURLUWISSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClS/c1-6-7-4-2-3-5-8(7)9(10)11-6/h2-5H2,1H3.
What are the key properties of 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene?
1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene has a molecular weight of 186.71 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-4,5,6,7-tetrahydro-2-benzothiophene is sourced from PubChem (CID 133059990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).