2-methanethioylprop-2-enenitrile

C4H3NS — CID 173435390

IUPAC2-methanethioylprop-2-enenitrile
SMILESC=C(C#N)C=S
InChIInChI=1S/C4H3NS/c1-4(2-5)3-6/h3H,1H2
InChIKeyBWCYNLLXHLWNKD-UHFFFAOYSA-N
MW97.14 g/mol
LogP1.07
Rot. Bonds1

About 2-methanethioylprop-2-enenitrile

2-methanethioylprop-2-enenitrile (PubChem CID 173435390) has the molecular formula C4H3NS and a molecular weight of 97.14 g/mol. Its IUPAC name is 2-methanethioylprop-2-enenitrile.

Molecular Properties

Compound Name2-methanethioylprop-2-enenitrile
PubChem CID173435390
Molecular FormulaC4H3NS
Molecular Weight97.14 g/mol
Exact Mass97.00
IUPAC Name2-methanethioylprop-2-enenitrile
SMILESC=C(C#N)C=S
InChIInChI=1S/C4H3NS/c1-4(2-5)3-6/h3H,1H2
InChIKeyBWCYNLLXHLWNKD-UHFFFAOYSA-N
XLogP1.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methanethioylprop-2-enenitrile?
The IUPAC name of 2-methanethioylprop-2-enenitrile (CID 173435390) is 2-methanethioylprop-2-enenitrile.
What is the SMILES notation for 2-methanethioylprop-2-enenitrile?
The canonical SMILES for 2-methanethioylprop-2-enenitrile is C=C(C#N)C=S.
What is the InChIKey of 2-methanethioylprop-2-enenitrile?
The InChIKey is BWCYNLLXHLWNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NS/c1-4(2-5)3-6/h3H,1H2.
What are the key properties of 2-methanethioylprop-2-enenitrile?
2-methanethioylprop-2-enenitrile has a molecular weight of 97.14 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanethioylprop-2-enenitrile is sourced from PubChem (CID 173435390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).