5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran

C12H13ClOS — CID 117174348

IUPAC5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
SMILESCC(C)SCc1coc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClOS/c1-8(2)15-7-9-6-14-12-4-3-10(13)5-11(9)12/h3-6,8H,7H2,1-2H3
InChIKeyDNPXRIBTBMEFOR-UHFFFAOYSA-N
MW240.76 g/mol
LogP4.73
Rot. Bonds3

About 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran

5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran (PubChem CID 117174348) has the molecular formula C12H13ClOS and a molecular weight of 240.76 g/mol. Its IUPAC name is 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran.

Molecular Properties

Compound Name5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
PubChem CID117174348
Molecular FormulaC12H13ClOS
Molecular Weight240.76 g/mol
Exact Mass240.04
IUPAC Name5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
SMILESCC(C)SCc1coc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClOS/c1-8(2)15-7-9-6-14-12-4-3-10(13)5-11(9)12/h3-6,8H,7H2,1-2H3
InChIKeyDNPXRIBTBMEFOR-UHFFFAOYSA-N
XLogP4.73
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117185548
(5-chloro-1-benzofuran-3-yl)methanol
CID 3757833
5-chloro-3-(methoxymethyl)-1-benzofuran
CID 117174343
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769
N-butan-2-yl-2-(5-chloro-1-benzofuran-3-yl)acetamide
CID 110488755
2-(5-chloro-1-benzofuran-3-yl)acetate
CID 9158984
N-[(5-chloro-1-benzofuran-3-yl)methyl]cyclobutanamine
CID 117174185
5-chloro-3-[(4-methoxyphenoxy)methyl]-1-benzofuran
CID 117174314
4-fluoro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117170459
3-(ethylsulfanylmethyl)-5-fluoro-1-benzofuran
CID 117174340
6-chloro-2-(propan-2-ylsulfanylmethyl)-1-benzofuran
CID 117179426
3-but-2-ynyl-6-chlorochromen-4-one
CID 10847215

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
The IUPAC name of 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran (CID 117174348) is 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran.
What is the SMILES notation for 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
The canonical SMILES for 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran is CC(C)SCc1coc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
The InChIKey is DNPXRIBTBMEFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-8(2)15-7-9-6-14-12-4-3-10(13)5-11(9)12/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran?
5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran has a molecular weight of 240.76 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(propan-2-ylsulfanylmethyl)-1-benzofuran is sourced from PubChem (CID 117174348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).