(E)-2-(benzylsulfanylmethyl)but-2-enenitrile

C12H13NS — CID 10512362

IUPAC(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
SMILESC/C=C(\C#N)CSCc1ccccc1
InChIInChI=1S/C12H13NS/c1-2-11(8-13)9-14-10-12-6-4-3-5-7-12/h2-7H,9-10H2,1H3/b11-2+
InChIKeyYKOGKOHRRMXRJT-BIIKFXOESA-N
MW203.31 g/mol
LogP3.39
Rot. Bonds4

About (E)-2-(benzylsulfanylmethyl)but-2-enenitrile

(E)-2-(benzylsulfanylmethyl)but-2-enenitrile (PubChem CID 10512362) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is (E)-2-(benzylsulfanylmethyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
PubChem CID10512362
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name(E)-2-(benzylsulfanylmethyl)but-2-enenitrile
SMILESC/C=C(\C#N)CSCc1ccccc1
InChIInChI=1S/C12H13NS/c1-2-11(8-13)9-14-10-12-6-4-3-5-7-12/h2-7H,9-10H2,1H3/b11-2+
InChIKeyYKOGKOHRRMXRJT-BIIKFXOESA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzylsulfanylmethyl)but-2-enenitrile?
The IUPAC name of (E)-2-(benzylsulfanylmethyl)but-2-enenitrile (CID 10512362) is (E)-2-(benzylsulfanylmethyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-(benzylsulfanylmethyl)but-2-enenitrile?
The canonical SMILES for (E)-2-(benzylsulfanylmethyl)but-2-enenitrile is C/C=C(\C#N)CSCc1ccccc1.
What is the InChIKey of (E)-2-(benzylsulfanylmethyl)but-2-enenitrile?
The InChIKey is YKOGKOHRRMXRJT-BIIKFXOESA-N. The full InChI is InChI=1S/C12H13NS/c1-2-11(8-13)9-14-10-12-6-4-3-5-7-12/h2-7H,9-10H2,1H3/b11-2+.
What are the key properties of (E)-2-(benzylsulfanylmethyl)but-2-enenitrile?
(E)-2-(benzylsulfanylmethyl)but-2-enenitrile has a molecular weight of 203.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzylsulfanylmethyl)but-2-enenitrile is sourced from PubChem (CID 10512362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).