7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene

C12H13ClS2 — CID 117181603

IUPAC7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene
SMILESCC(C)SCc1csc2c(Cl)cccc12
InChIInChI=1S/C12H13ClS2/c1-8(2)14-6-9-7-15-12-10(9)4-3-5-11(12)13/h3-5,7-8H,6H2,1-2H3
InChIKeyMBQOUSBKEGCKIV-UHFFFAOYSA-N
MW256.82 g/mol
LogP5.20
Rot. Bonds3

About 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene

7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene (PubChem CID 117181603) has the molecular formula C12H13ClS2 and a molecular weight of 256.82 g/mol. Its IUPAC name is 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene.

Molecular Properties

Compound Name7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene
PubChem CID117181603
Molecular FormulaC12H13ClS2
Molecular Weight256.82 g/mol
Exact Mass256.01
IUPAC Name7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene
SMILESCC(C)SCc1csc2c(Cl)cccc12
InChIInChI=1S/C12H13ClS2/c1-8(2)14-6-9-7-15-12-10(9)4-3-5-11(12)13/h3-5,7-8H,6H2,1-2H3
InChIKeyMBQOUSBKEGCKIV-UHFFFAOYSA-N
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.82
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7-chloro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155978335
1-[(7-chloro-1-benzothiophen-3-yl)methyl]pyrrolidine
CID 117181466
N-[(7-chloro-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117181451
3-(ethylsulfanylmethyl)-1-benzothiophen-7-amine
CID 117181577
[3-(propan-2-ylsulfanylmethyl)-1-benzothiophen-6-yl]methanamine
CID 117178007
4-chloro-1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indole
CID 117172066
7-[(2-chlorophenyl)methyl]-3-methyl-1-benzothiophene
CID 23543580
3-chloro-4-(propan-2-ylsulfanylmethyl)phenol
CID 117219843
N-[(3-tert-butyl-7-chloro-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114377810
3-(propan-2-ylsulfanylmethyl)-1H-indol-7-amine
CID 117182017
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
CID 117181514
7-(bromomethyl)-3-methyl-1-benzothiophene
CID 14780499

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene?
The IUPAC name of 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene (CID 117181603) is 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene.
What is the SMILES notation for 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene?
The canonical SMILES for 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene is CC(C)SCc1csc2c(Cl)cccc12.
What is the InChIKey of 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene?
The InChIKey is MBQOUSBKEGCKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS2/c1-8(2)14-6-9-7-15-12-10(9)4-3-5-11(12)13/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene?
7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene has a molecular weight of 256.82 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzothiophene is sourced from PubChem (CID 117181603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).