(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile

C7H8ClNS — CID 144648833

IUPAC(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
SMILESC=C(C)/C(C#N)=C(/Cl)SC
InChIInChI=1S/C7H8ClNS/c1-5(2)6(4-9)7(8)10-3/h1H2,2-3H3/b7-6-
InChIKeyCUYPGNQITGCDRE-SREVYHEPSA-N
MW173.67 g/mol
LogP2.90
Rot. Bonds2

About (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile

(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile (PubChem CID 144648833) has the molecular formula C7H8ClNS and a molecular weight of 173.67 g/mol. Its IUPAC name is (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
PubChem CID144648833
Molecular FormulaC7H8ClNS
Molecular Weight173.67 g/mol
Exact Mass173.01
IUPAC Name(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
SMILESC=C(C)/C(C#N)=C(/Cl)SC
InChIInChI=1S/C7H8ClNS/c1-5(2)6(4-9)7(8)10-3/h1H2,2-3H3/b7-6-
InChIKeyCUYPGNQITGCDRE-SREVYHEPSA-N
XLogP2.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.67
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile
CID 123431574
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363
3-chloro-2-cyano-3-(1-methylsulfanylethenylamino)prop-2-enimidoyl chloride
CID 173494575
2-cyano-3-methylsulfanylbut-2-enoic acid
CID 154271821
(2E)-2-[amino(methylsulfanyl)methylidene]-3-oxobutanenitrile
CID 2777066
2-chloro-2,2-bis(methylsulfanyl)acetonitrile
CID 11041098
dichlororuthenium;tetrakis(2-methylprop-2-enenitrile)
CID 22748588
iodo (2E)-3-cyano-4-methyl-2-propylpenta-2,4-dienoate
CID 161344378
2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
CID 174816161
formonitrile;2-methylprop-2-enenitrile
CID 174326031
2-cyano-3-methylsulfanyl-3-(3,3,3-trifluoroprop-1-en-2-ylamino)prop-2-enamide
CID 162593868
4-methyl-3-methylsulfanylpenta-1,2,4-triene
CID 89172686

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
The IUPAC name of (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile (CID 144648833) is (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile.
What is the SMILES notation for (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
The canonical SMILES for (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile is C=C(C)/C(C#N)=C(/Cl)SC.
What is the InChIKey of (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
The InChIKey is CUYPGNQITGCDRE-SREVYHEPSA-N. The full InChI is InChI=1S/C7H8ClNS/c1-5(2)6(4-9)7(8)10-3/h1H2,2-3H3/b7-6-.
What are the key properties of (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile?
(2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile has a molecular weight of 173.67 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro(methylsulfanyl)methylidene]-3-methylbut-3-enenitrile is sourced from PubChem (CID 144648833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).