(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile

C10H10N2S — CID 149255534

IUPAC(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile
SMILESC/C(N)=C(\C#N)Sc1ccccc1
InChIInChI=1S/C10H10N2S/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-6H,12H2,1H3/b10-8-
InChIKeyXOFDPCQVBXIPAX-NTMALXAHSA-N
MW190.27 g/mol
LogP2.49
Rot. Bonds2

About (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile

(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile (PubChem CID 149255534) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile
PubChem CID149255534
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile
SMILESC/C(N)=C(\C#N)Sc1ccccc1
InChIInChI=1S/C10H10N2S/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-6H,12H2,1H3/b10-8-
InChIKeyXOFDPCQVBXIPAX-NTMALXAHSA-N
XLogP2.49
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile (CID 149255534) is (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile is C/C(N)=C(\C#N)Sc1ccccc1.
What is the InChIKey of (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile?
The InChIKey is XOFDPCQVBXIPAX-NTMALXAHSA-N. The full InChI is InChI=1S/C10H10N2S/c1-8(12)10(7-11)13-9-5-3-2-4-6-9/h2-6H,12H2,1H3/b10-8-.
What are the key properties of (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile?
(Z)-3-amino-2-phenylsulfanylbut-2-enenitrile has a molecular weight of 190.27 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-phenylsulfanylbut-2-enenitrile is sourced from PubChem (CID 149255534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).