1-thiocyanatobutyl 2-methylprop-2-enoate

C9H13NO2S — CID 143220371

IUPAC1-thiocyanatobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)SC#N
InChIInChI=1S/C9H13NO2S/c1-4-5-8(13-6-10)12-9(11)7(2)3/h8H,2,4-5H2,1,3H3
InChIKeyOBGVAHIVTNQPSQ-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.45
Rot. Bonds5

About 1-thiocyanatobutyl 2-methylprop-2-enoate

1-thiocyanatobutyl 2-methylprop-2-enoate (PubChem CID 143220371) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-thiocyanatobutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-thiocyanatobutyl 2-methylprop-2-enoate
PubChem CID143220371
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1-thiocyanatobutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)SC#N
InChIInChI=1S/C9H13NO2S/c1-4-5-8(13-6-10)12-9(11)7(2)3/h8H,2,4-5H2,1,3H3
InChIKeyOBGVAHIVTNQPSQ-UHFFFAOYSA-N
XLogP2.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-bromobutyl 2-methylprop-2-enoate
CID 87523903
[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
CID 174829829
1-cyanopropyl 2-methylprop-2-enoate
CID 22596498
1-(diethylamino)butyl 2-methylprop-2-enoate
CID 87217870
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
(1-cyanato-2-methylbutyl) 2-methylprop-2-enoate
CID 151832638
1-diethoxysilylbutyl 2-methylprop-2-enoate
CID 123755073
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
2-[1-(2-methylprop-2-enoyloxy)ethyl]pentyl 2-methylprop-2-enoate
CID 154099219
1-tripropoxysilylbutyl 2-methylprop-2-enoate
CID 21430825

Frequently Asked Questions

What is the IUPAC name of 1-thiocyanatobutyl 2-methylprop-2-enoate?
The IUPAC name of 1-thiocyanatobutyl 2-methylprop-2-enoate (CID 143220371) is 1-thiocyanatobutyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-thiocyanatobutyl 2-methylprop-2-enoate?
The canonical SMILES for 1-thiocyanatobutyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)SC#N.
What is the InChIKey of 1-thiocyanatobutyl 2-methylprop-2-enoate?
The InChIKey is OBGVAHIVTNQPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-5-8(13-6-10)12-9(11)7(2)3/h8H,2,4-5H2,1,3H3.
What are the key properties of 1-thiocyanatobutyl 2-methylprop-2-enoate?
1-thiocyanatobutyl 2-methylprop-2-enoate has a molecular weight of 199.27 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiocyanatobutyl 2-methylprop-2-enoate is sourced from PubChem (CID 143220371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).