5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile

C10H6ClNS — CID 169486559

IUPAC5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1C#CCS
InChIInChI=1S/C10H6ClNS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h3-4,6,13H,5H2
InChIKeyYXJHKTYENKKGAX-UHFFFAOYSA-N
MW207.68 g/mol
LogP2.49
Rot. Bonds

About 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile

5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile (PubChem CID 169486559) has the molecular formula C10H6ClNS and a molecular weight of 207.68 g/mol. Its IUPAC name is 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
PubChem CID169486559
Molecular FormulaC10H6ClNS
Molecular Weight207.68 g/mol
Exact Mass206.99
IUPAC Name5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1C#CCS
InChIInChI=1S/C10H6ClNS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h3-4,6,13H,5H2
InChIKeyYXJHKTYENKKGAX-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486802
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
CID 169455166
5-chloro-2-(3,4-dichlorophenoxy)benzonitrile
CID 514871
4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478332
3-(6-chloro-2-methyl-3-pyridinyl)prop-2-yne-1-thiol
CID 169486226
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
1-(3-bromoprop-1-ynyl)-2,4-dichlorobenzene
CID 22927093
4-chloro-2-cyclopropylbenzonitrile
CID 90240370
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile?
The IUPAC name of 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile (CID 169486559) is 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile?
The canonical SMILES for 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile is N#Cc1cc(Cl)ccc1C#CCS.
What is the InChIKey of 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile?
The InChIKey is YXJHKTYENKKGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS/c11-10-4-3-8(2-1-5-13)9(6-10)7-12/h3-4,6,13H,5H2.
What are the key properties of 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile?
5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile has a molecular weight of 207.68 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile is sourced from PubChem (CID 169486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).