1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one

C11H13ClOS — CID 84792488

IUPAC1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)Cc1sc2c(c1Cl)CCCC2
InChIInChI=1S/C11H13ClOS/c1-7(13)6-10-11(12)8-4-2-3-5-9(8)14-10/h2-6H2,1H3
InChIKeyLRZMPHUBZHYZNT-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.41
Rot. Bonds2

About 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one

1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one (PubChem CID 84792488) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one
PubChem CID84792488
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one
SMILESCC(=O)Cc1sc2c(c1Cl)CCCC2
InChIInChI=1S/C11H13ClOS/c1-7(13)6-10-11(12)8-4-2-3-5-9(8)14-10/h2-6H2,1H3
InChIKeyLRZMPHUBZHYZNT-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetic acid
CID 84794083
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962
2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 167690830
2-amino-1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanol
CID 84795152
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
3-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 84766581
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
2-[(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]-6-methoxy-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-2-ium-7-ol
CID 24868878
2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone
CID 167560649
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
N-[3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 745968

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one?
The IUPAC name of 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one (CID 84792488) is 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one?
The canonical SMILES for 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one is CC(=O)Cc1sc2c(c1Cl)CCCC2.
What is the InChIKey of 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one?
The InChIKey is LRZMPHUBZHYZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-7(13)6-10-11(12)8-4-2-3-5-9(8)14-10/h2-6H2,1H3.
What are the key properties of 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one?
1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one has a molecular weight of 228.74 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-2-one is sourced from PubChem (CID 84792488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).