(Z)-2-methyl-3-sulfanylprop-2-enenitrile

C4H5NS — CID 135000040

IUPAC(Z)-2-methyl-3-sulfanylprop-2-enenitrile
SMILESC/C(C#N)=C/S
InChIInChI=1S/C4H5NS/c1-4(2-5)3-6/h3,6H,1H3/b4-3-
InChIKeyDEIUMINMKRVBNY-ARJAWSKDSA-N
MW99.16 g/mol
LogP1.34
Rot. Bonds

About (Z)-2-methyl-3-sulfanylprop-2-enenitrile

(Z)-2-methyl-3-sulfanylprop-2-enenitrile (PubChem CID 135000040) has the molecular formula C4H5NS and a molecular weight of 99.16 g/mol. Its IUPAC name is (Z)-2-methyl-3-sulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-methyl-3-sulfanylprop-2-enenitrile
PubChem CID135000040
Molecular FormulaC4H5NS
Molecular Weight99.16 g/mol
Exact Mass99.01
IUPAC Name(Z)-2-methyl-3-sulfanylprop-2-enenitrile
SMILESC/C(C#N)=C/S
InChIInChI=1S/C4H5NS/c1-4(2-5)3-6/h3,6H,1H3/b4-3-
InChIKeyDEIUMINMKRVBNY-ARJAWSKDSA-N
XLogP1.34
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.16
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-sulfanylprop-2-enenitrile?
The IUPAC name of (Z)-2-methyl-3-sulfanylprop-2-enenitrile (CID 135000040) is (Z)-2-methyl-3-sulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-methyl-3-sulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-2-methyl-3-sulfanylprop-2-enenitrile is C/C(C#N)=C/S.
What is the InChIKey of (Z)-2-methyl-3-sulfanylprop-2-enenitrile?
The InChIKey is DEIUMINMKRVBNY-ARJAWSKDSA-N. The full InChI is InChI=1S/C4H5NS/c1-4(2-5)3-6/h3,6H,1H3/b4-3-.
What are the key properties of (Z)-2-methyl-3-sulfanylprop-2-enenitrile?
(Z)-2-methyl-3-sulfanylprop-2-enenitrile has a molecular weight of 99.16 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-sulfanylprop-2-enenitrile is sourced from PubChem (CID 135000040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).