5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile

C12H8ClNOS — CID 107780093

IUPAC5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H8ClNOS/c1-8-11(4-5-15-8)16-12-3-2-10(13)6-9(12)7-14/h2-6H,1H3
InChIKeyBWQUSVIWOJHEGU-UHFFFAOYSA-N
MW249.72 g/mol
LogP4.26
Rot. Bonds2

About 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile

5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile (PubChem CID 107780093) has the molecular formula C12H8ClNOS and a molecular weight of 249.72 g/mol. Its IUPAC name is 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile
PubChem CID107780093
Molecular FormulaC12H8ClNOS
Molecular Weight249.72 g/mol
Exact Mass249.00
IUPAC Name5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1ccc(Cl)cc1C#N
InChIInChI=1S/C12H8ClNOS/c1-8-11(4-5-15-8)16-12-3-2-10(13)6-9(12)7-14/h2-6H,1H3
InChIKeyBWQUSVIWOJHEGU-UHFFFAOYSA-N
XLogP4.26
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(2-methylfuran-3-yl)sulfanylaniline
CID 107779579
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
5-chloro-2-(4-propan-2-ylphenyl)sulfanylbenzonitrile
CID 63537773
2-amino-4-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 107779630
2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 107780116
4-chloro-2-(2,4-dimethylphenyl)sulfanylbenzonitrile
CID 63538754
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 114001143
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 62492587
2-(3-chlorophenyl)sulfanyl-5-methylbenzonitrile
CID 107930974
2-(2,5-dichlorophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 43331170
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
3-(2-methylfuran-3-yl)sulfanylpyrazine-2-carbonitrile
CID 86785837

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The IUPAC name of 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile (CID 107780093) is 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile is Cc1occc1Sc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The InChIKey is BWQUSVIWOJHEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNOS/c1-8-11(4-5-15-8)16-12-3-2-10(13)6-9(12)7-14/h2-6H,1H3.
What are the key properties of 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile?
5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile has a molecular weight of 249.72 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylfuran-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 107780093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).