(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile

C19H20N2S2 — CID 88949962

IUPAC(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(-c2ccc(CCCCCC)s2)sc1C
InChIInChI=1S/C19H20N2S2/c1-4-5-6-7-8-17-9-10-18(23-17)19-12-15(14(2)22-19)11-16(13-20)21-3/h9-12H,4-8H2,1-2H3/b16-11-
InChIKeyKKWFJJBWBLTZQX-WJDWOHSUSA-N
MW340.52 g/mol
LogP6.69
Rot. Bonds7

About (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 88949962) has the molecular formula C19H20N2S2 and a molecular weight of 340.52 g/mol. Its IUPAC name is (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile
PubChem CID88949962
Molecular FormulaC19H20N2S2
Molecular Weight340.52 g/mol
Exact Mass340.11
IUPAC Name(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(-c2ccc(CCCCCC)s2)sc1C
InChIInChI=1S/C19H20N2S2/c1-4-5-6-7-8-17-9-10-18(23-17)19-12-15(14(2)22-19)11-16(13-20)21-3/h9-12H,4-8H2,1-2H3/b16-11-
InChIKeyKKWFJJBWBLTZQX-WJDWOHSUSA-N
XLogP6.69
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile (CID 88949962) is (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc(-c2ccc(CCCCCC)s2)sc1C.
What is the InChIKey of (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is KKWFJJBWBLTZQX-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H20N2S2/c1-4-5-6-7-8-17-9-10-18(23-17)19-12-15(14(2)22-19)11-16(13-20)21-3/h9-12H,4-8H2,1-2H3/b16-11-.
What are the key properties of (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 340.52 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(5-hexylthiophen-2-yl)-2-methylthiophen-3-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 88949962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).