(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile

C10H8ClNS — CID 131233629

IUPAC(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile
SMILESN#C/C=C/CSc1cccc(Cl)c1
InChIInChI=1S/C10H8ClNS/c11-9-4-3-5-10(8-9)13-7-2-1-6-12/h1-5,8H,7H2/b2-1+
InChIKeyYFOXJCJIMGIUFO-OWOJBTEDSA-N
MW209.70 g/mol
LogP3.51
Rot. Bonds3

About (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile

(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile (PubChem CID 131233629) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile
PubChem CID131233629
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile
SMILESN#C/C=C/CSc1cccc(Cl)c1
InChIInChI=1S/C10H8ClNS/c11-9-4-3-5-10(8-9)13-7-2-1-6-12/h1-5,8H,7H2/b2-1+
InChIKeyYFOXJCJIMGIUFO-OWOJBTEDSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
3-(3-chlorophenyl)sulfanyl-2-phenylpropanenitrile
CID 64537162
2-amino-4-(3-chlorophenyl)sulfanylbutanenitrile
CID 63053572
3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanenitrile
CID 62647536
N-[2-(3-chlorophenyl)sulfanylethyl]formamide
CID 91574653
[2-[(3-chlorophenyl)sulfanylmethyl]pyrimidin-5-yl]methanol
CID 66148333
3-chloro-6-[(3-chlorophenyl)sulfanylmethyl]pyridazine
CID 104514370
4,6-dichloro-2-[(3-chlorophenyl)sulfanylmethyl]-5-fluoropyrimidine
CID 80550233
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
5-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 65342026
2-chloro-5-[(3-chlorophenyl)sulfanylmethyl]pyridine
CID 60620513

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile?
The IUPAC name of (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile (CID 131233629) is (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile.
What is the SMILES notation for (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile?
The canonical SMILES for (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile is N#C/C=C/CSc1cccc(Cl)c1.
What is the InChIKey of (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile?
The InChIKey is YFOXJCJIMGIUFO-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8ClNS/c11-9-4-3-5-10(8-9)13-7-2-1-6-12/h1-5,8H,7H2/b2-1+.
What are the key properties of (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile?
(E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile has a molecular weight of 209.70 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chlorophenyl)sulfanylbut-2-enenitrile is sourced from PubChem (CID 131233629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).