2-chloro-4-methanethioylbenzonitrile

C8H4ClNS — CID 122435221

IUPAC2-chloro-4-methanethioylbenzonitrile
SMILESN#Cc1ccc(C=S)cc1Cl
InChIInChI=1S/C8H4ClNS/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKeyYELZCDVBRVPXCC-UHFFFAOYSA-N
MW181.65 g/mol
LogP2.56
Rot. Bonds1

About 2-chloro-4-methanethioylbenzonitrile

2-chloro-4-methanethioylbenzonitrile (PubChem CID 122435221) has the molecular formula C8H4ClNS and a molecular weight of 181.65 g/mol. Its IUPAC name is 2-chloro-4-methanethioylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-methanethioylbenzonitrile
PubChem CID122435221
Molecular FormulaC8H4ClNS
Molecular Weight181.65 g/mol
Exact Mass180.98
IUPAC Name2-chloro-4-methanethioylbenzonitrile
SMILESN#Cc1ccc(C=S)cc1Cl
InChIInChI=1S/C8H4ClNS/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKeyYELZCDVBRVPXCC-UHFFFAOYSA-N
XLogP2.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.65
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(hydroxyiminomethyl)benzonitrile
CID 73410963
2-chloro-4-(3-hydroxyprop-1-enyl)benzonitrile
CID 169453327
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
2-chloro-4-ethenoxybenzonitrile
CID 130564228
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
2-chloro-4-(methylideneamino)benzonitrile
CID 143610751
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
4-[[(E)-but-2-enyl]amino]-2-chlorobenzonitrile
CID 107898756
2-chloro-4-(3-chlorophenyl)benzonitrile
CID 70699654
2-chlorobenzonitrile
CID 139060041
2-chloro-4-(cyclobutanecarbonyl)benzonitrile
CID 138109981

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methanethioylbenzonitrile?
The IUPAC name of 2-chloro-4-methanethioylbenzonitrile (CID 122435221) is 2-chloro-4-methanethioylbenzonitrile.
What is the SMILES notation for 2-chloro-4-methanethioylbenzonitrile?
The canonical SMILES for 2-chloro-4-methanethioylbenzonitrile is N#Cc1ccc(C=S)cc1Cl.
What is the InChIKey of 2-chloro-4-methanethioylbenzonitrile?
The InChIKey is YELZCDVBRVPXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNS/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H.
What are the key properties of 2-chloro-4-methanethioylbenzonitrile?
2-chloro-4-methanethioylbenzonitrile has a molecular weight of 181.65 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methanethioylbenzonitrile is sourced from PubChem (CID 122435221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).