(3-chloro-2-methylprop-2-enyl) thiocyanate

C5H6ClNS — CID 71381823

IUPAC(3-chloro-2-methylprop-2-enyl) thiocyanate
SMILESCC(=CCl)CSC#N
InChIInChI=1S/C5H6ClNS/c1-5(2-6)3-8-4-7/h2H,3H2,1H3
InChIKeyGQHQPCXWQRSDQL-UHFFFAOYSA-N
MW147.63 g/mol
LogP2.34
Rot. Bonds2

About (3-chloro-2-methylprop-2-enyl) thiocyanate

(3-chloro-2-methylprop-2-enyl) thiocyanate (PubChem CID 71381823) has the molecular formula C5H6ClNS and a molecular weight of 147.63 g/mol. Its IUPAC name is (3-chloro-2-methylprop-2-enyl) thiocyanate.

Molecular Properties

Compound Name(3-chloro-2-methylprop-2-enyl) thiocyanate
PubChem CID71381823
Molecular FormulaC5H6ClNS
Molecular Weight147.63 g/mol
Exact Mass146.99
IUPAC Name(3-chloro-2-methylprop-2-enyl) thiocyanate
SMILESCC(=CCl)CSC#N
InChIInChI=1S/C5H6ClNS/c1-5(2-6)3-8-4-7/h2H,3H2,1H3
InChIKeyGQHQPCXWQRSDQL-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.63
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2,3-diiodoprop-2-enyl) thiocyanate
CID 54425680
[(E)-2,3,4-trichlorobut-2-enyl] thiocyanate
CID 22163000
(E)-1-chloro-3-methoxy-2-methylprop-1-ene
CID 6382159
3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine
CID 106438657
azane;2-oxobutyl thiocyanate
CID 174735341
1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane
CID 106440934
(E)-1-chloro-3-iodo-2-methylprop-1-ene
CID 122235667
1-(3-chloro-2-methylprop-2-enyl)-1,2,4-triazole-3-carbonitrile
CID 106439925
[(E)-3-methylpent-2-en-4-ynyl] thiocyanate
CID 10796798
2-[(Z)-3-chloro-2-methylprop-2-enyl]sulfanylpyrimidine-4,6-diamine
CID 106438643
3-chloro-2-methyl-N-(2-methylsulfanylethyl)prop-2-en-1-amine
CID 106437777
1-[(Z)-3-chloro-2-methylprop-2-enyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 106439931

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylprop-2-enyl) thiocyanate?
The IUPAC name of (3-chloro-2-methylprop-2-enyl) thiocyanate (CID 71381823) is (3-chloro-2-methylprop-2-enyl) thiocyanate.
What is the SMILES notation for (3-chloro-2-methylprop-2-enyl) thiocyanate?
The canonical SMILES for (3-chloro-2-methylprop-2-enyl) thiocyanate is CC(=CCl)CSC#N.
What is the InChIKey of (3-chloro-2-methylprop-2-enyl) thiocyanate?
The InChIKey is GQHQPCXWQRSDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNS/c1-5(2-6)3-8-4-7/h2H,3H2,1H3.
What are the key properties of (3-chloro-2-methylprop-2-enyl) thiocyanate?
(3-chloro-2-methylprop-2-enyl) thiocyanate has a molecular weight of 147.63 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylprop-2-enyl) thiocyanate is sourced from PubChem (CID 71381823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).