3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile

C9H9NS3 — CID 2781085

IUPAC3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCSC(SC)=C(C#N)c1cccs1
InChIInChI=1S/C9H9NS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-5H,1-2H3
InChIKeyHLUSUYACZQDKCW-UHFFFAOYSA-N
MW227.38 g/mol
LogP3.67
Rot. Bonds3

About 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile

3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 2781085) has the molecular formula C9H9NS3 and a molecular weight of 227.38 g/mol. Its IUPAC name is 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID2781085
Molecular FormulaC9H9NS3
Molecular Weight227.38 g/mol
Exact Mass226.99
IUPAC Name3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCSC(SC)=C(C#N)c1cccs1
InChIInChI=1S/C9H9NS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-5H,1-2H3
InChIKeyHLUSUYACZQDKCW-UHFFFAOYSA-N
XLogP3.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enal
CID 135084613
3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365232
3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 79975866
(Z)-3-amino-3-(2-bromophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365255
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 114029376
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
(Z)-3-hydroxy-2-thiophen-2-ylprop-2-enenitrile
CID 98114034
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 76945241
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
(E)-2-thiophen-2-ylpent-2-enenitrile
CID 82074726

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile (CID 2781085) is 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile is CSC(SC)=C(C#N)c1cccs1.
What is the InChIKey of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is HLUSUYACZQDKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-5H,1-2H3.
What are the key properties of 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile?
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 227.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 2781085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).