2-methyl-3-sulfanylpent-4-ynenitrile

C6H7NS — CID 161154666

IUPAC2-methyl-3-sulfanylpent-4-ynenitrile
SMILESC#CC(S)C(C)C#N
InChIInChI=1S/C6H7NS/c1-3-6(8)5(2)4-7/h1,5-6,8H,2H3
InChIKeyUPDHCEZLFDIZFC-UHFFFAOYSA-N
MW125.20 g/mol
LogP1.08
Rot. Bonds1

About 2-methyl-3-sulfanylpent-4-ynenitrile

2-methyl-3-sulfanylpent-4-ynenitrile (PubChem CID 161154666) has the molecular formula C6H7NS and a molecular weight of 125.20 g/mol. Its IUPAC name is 2-methyl-3-sulfanylpent-4-ynenitrile.

Molecular Properties

Compound Name2-methyl-3-sulfanylpent-4-ynenitrile
PubChem CID161154666
Molecular FormulaC6H7NS
Molecular Weight125.20 g/mol
Exact Mass125.03
IUPAC Name2-methyl-3-sulfanylpent-4-ynenitrile
SMILESC#CC(S)C(C)C#N
InChIInChI=1S/C6H7NS/c1-3-6(8)5(2)4-7/h1,5-6,8H,2H3
InChIKeyUPDHCEZLFDIZFC-UHFFFAOYSA-N
XLogP1.08
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.20
LogP ≤ 51.08
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanylpent-4-ynenitrile?
The IUPAC name of 2-methyl-3-sulfanylpent-4-ynenitrile (CID 161154666) is 2-methyl-3-sulfanylpent-4-ynenitrile.
What is the SMILES notation for 2-methyl-3-sulfanylpent-4-ynenitrile?
The canonical SMILES for 2-methyl-3-sulfanylpent-4-ynenitrile is C#CC(S)C(C)C#N.
What is the InChIKey of 2-methyl-3-sulfanylpent-4-ynenitrile?
The InChIKey is UPDHCEZLFDIZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS/c1-3-6(8)5(2)4-7/h1,5-6,8H,2H3.
What are the key properties of 2-methyl-3-sulfanylpent-4-ynenitrile?
2-methyl-3-sulfanylpent-4-ynenitrile has a molecular weight of 125.20 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanylpent-4-ynenitrile is sourced from PubChem (CID 161154666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).