5-methyl-4-sulfanylhexanenitrile

C7H13NS — CID 134606698

IUPAC5-methyl-4-sulfanylhexanenitrile
SMILESCC(C)C(S)CCC#N
InChIInChI=1S/C7H13NS/c1-6(2)7(9)4-3-5-8/h6-7,9H,3-4H2,1-2H3
InChIKeyOBQVENJTAYZZDN-UHFFFAOYSA-N
MW143.25 g/mol
LogP2.24
Rot. Bonds3

About 5-methyl-4-sulfanylhexanenitrile

5-methyl-4-sulfanylhexanenitrile (PubChem CID 134606698) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 5-methyl-4-sulfanylhexanenitrile.

Molecular Properties

Compound Name5-methyl-4-sulfanylhexanenitrile
PubChem CID134606698
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name5-methyl-4-sulfanylhexanenitrile
SMILESCC(C)C(S)CCC#N
InChIInChI=1S/C7H13NS/c1-6(2)7(9)4-3-5-8/h6-7,9H,3-4H2,1-2H3
InChIKeyOBQVENJTAYZZDN-UHFFFAOYSA-N
XLogP2.24
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.24
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

4-methylheptanedinitrile
CID 12673956
2-cyanoethyl-bis[di(propan-2-yl)amino]-hydroxyphosphanium
CID 87077983
5-methyl-4-(methylamino)hexanenitrile
CID 116955242
4,6-dimethylheptanenitrile
CID 12673955
5-hydroxy-4-methylhexanenitrile
CID 130122658
4-methylsulfanylpentanenitrile
CID 126971417
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
3-methyl-2-sulfanylbutanenitrile
CID 144612060
2-cyanoethyl(triethyl)phosphanium
CID 4524375
6-methylheptanenitrile
CID 22036153
4-sulfanylpentadecanenitrile
CID 154109703
4,6-dimethyloctanenitrile
CID 142940400

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-sulfanylhexanenitrile?
The IUPAC name of 5-methyl-4-sulfanylhexanenitrile (CID 134606698) is 5-methyl-4-sulfanylhexanenitrile.
What is the SMILES notation for 5-methyl-4-sulfanylhexanenitrile?
The canonical SMILES for 5-methyl-4-sulfanylhexanenitrile is CC(C)C(S)CCC#N.
What is the InChIKey of 5-methyl-4-sulfanylhexanenitrile?
The InChIKey is OBQVENJTAYZZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-6(2)7(9)4-3-5-8/h6-7,9H,3-4H2,1-2H3.
What are the key properties of 5-methyl-4-sulfanylhexanenitrile?
5-methyl-4-sulfanylhexanenitrile has a molecular weight of 143.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-sulfanylhexanenitrile is sourced from PubChem (CID 134606698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).