2,3-dimethyl-6-sulfanylbenzonitrile

C9H9NS — CID 171015885

IUPAC2,3-dimethyl-6-sulfanylbenzonitrile
SMILESCc1ccc(S)c(C#N)c1C
InChIInChI=1S/C9H9NS/c1-6-3-4-9(11)8(5-10)7(6)2/h3-4,11H,1-2H3
InChIKeyXCBLQNWKHLPUAC-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.46
Rot. Bonds

About 2,3-dimethyl-6-sulfanylbenzonitrile

2,3-dimethyl-6-sulfanylbenzonitrile (PubChem CID 171015885) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 2,3-dimethyl-6-sulfanylbenzonitrile.

Molecular Properties

Compound Name2,3-dimethyl-6-sulfanylbenzonitrile
PubChem CID171015885
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name2,3-dimethyl-6-sulfanylbenzonitrile
SMILESCc1ccc(S)c(C#N)c1C
InChIInChI=1S/C9H9NS/c1-6-3-4-9(11)8(5-10)7(6)2/h3-4,11H,1-2H3
InChIKeyXCBLQNWKHLPUAC-UHFFFAOYSA-N
XLogP2.46
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-methyl-3-sulfanylbenzonitrile
CID 171010516
3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile
CID 174376171
CID 20574287
CID 20574287
2-cyano-3,4-dimethylbenzoyl chloride
CID 171015286
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726
3,4-dimethyl-2-phenylbenzenethiol
CID 20871539
10-methylanthracene-9-carbonitrile
CID 12617916
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
1,6,7,10-tetramethylfluoranthene-8,9-dicarbonitrile
CID 139203251
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-sulfanylbenzonitrile?
The IUPAC name of 2,3-dimethyl-6-sulfanylbenzonitrile (CID 171015885) is 2,3-dimethyl-6-sulfanylbenzonitrile.
What is the SMILES notation for 2,3-dimethyl-6-sulfanylbenzonitrile?
The canonical SMILES for 2,3-dimethyl-6-sulfanylbenzonitrile is Cc1ccc(S)c(C#N)c1C.
What is the InChIKey of 2,3-dimethyl-6-sulfanylbenzonitrile?
The InChIKey is XCBLQNWKHLPUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-3-4-9(11)8(5-10)7(6)2/h3-4,11H,1-2H3.
What are the key properties of 2,3-dimethyl-6-sulfanylbenzonitrile?
2,3-dimethyl-6-sulfanylbenzonitrile has a molecular weight of 163.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-sulfanylbenzonitrile is sourced from PubChem (CID 171015885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).