(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile

C16H16N2OS2 — CID 144815491

IUPAC(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
SMILESCCCSO/N=C1\SC=C\C1=C(\C#N)c1ccccc1C
InChIInChI=1S/C16H16N2OS2/c1-3-9-21-19-18-16-14(8-10-20-16)15(11-17)13-7-5-4-6-12(13)2/h4-8,10H,3,9H2,1-2H3/b15-14+,18-16-
InChIKeyKEDWJRQSCPXVNY-HHKVLAKUSA-N
MW316.45 g/mol
LogP4.92
Rot. Bonds5

About (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile

(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile (PubChem CID 144815491) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
PubChem CID144815491
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile
SMILESCCCSO/N=C1\SC=C\C1=C(\C#N)c1ccccc1C
InChIInChI=1S/C16H16N2OS2/c1-3-9-21-19-18-16-14(8-10-20-16)15(11-17)13-7-5-4-6-12(13)2/h4-8,10H,3,9H2,1-2H3/b15-14+,18-16-
InChIKeyKEDWJRQSCPXVNY-HHKVLAKUSA-N
XLogP4.92
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile (CID 144815491) is (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile is CCCSO/N=C1\SC=C\C1=C(\C#N)c1ccccc1C.
What is the InChIKey of (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile?
The InChIKey is KEDWJRQSCPXVNY-HHKVLAKUSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-3-9-21-19-18-16-14(8-10-20-16)15(11-17)13-7-5-4-6-12(13)2/h4-8,10H,3,9H2,1-2H3/b15-14+,18-16-.
What are the key properties of (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile?
(2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile has a molecular weight of 316.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-methylphenyl)-2-[(2Z)-2-propylsulfanyloxyiminothiophen-3-ylidene]acetonitrile is sourced from PubChem (CID 144815491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).