thiocyanatomethyl prop-2-enylsulfanylformate

C6H7NO2S2 — CID 88788817

IUPACthiocyanatomethyl prop-2-enylsulfanylformate
SMILESC=CCSC(=O)OCSC#N
InChIInChI=1S/C6H7NO2S2/c1-2-3-11-6(8)9-5-10-4-7/h2H,1,3,5H2
InChIKeyMCXHNNAZRVGPMW-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.21
Rot. Bonds4

About thiocyanatomethyl prop-2-enylsulfanylformate

thiocyanatomethyl prop-2-enylsulfanylformate (PubChem CID 88788817) has the molecular formula C6H7NO2S2 and a molecular weight of 189.26 g/mol. Its IUPAC name is thiocyanatomethyl prop-2-enylsulfanylformate.

Molecular Properties

Compound Namethiocyanatomethyl prop-2-enylsulfanylformate
PubChem CID88788817
Molecular FormulaC6H7NO2S2
Molecular Weight189.26 g/mol
Exact Mass188.99
IUPAC Namethiocyanatomethyl prop-2-enylsulfanylformate
SMILESC=CCSC(=O)OCSC#N
InChIInChI=1S/C6H7NO2S2/c1-2-3-11-6(8)9-5-10-4-7/h2H,1,3,5H2
InChIKeyMCXHNNAZRVGPMW-UHFFFAOYSA-N
XLogP2.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylsulfanylmethanethioic S-acid
CID 87246212
10-thiocyanatodecyl prop-2-enoate
CID 15153835
cyanomethyl 2-prop-2-enoxyacetate
CID 91618380
3-prop-2-enylsulfanylprop-1-ene;urea
CID 174462951
S-prop-2-enyl 2-hydroxyethanethioate;silver
CID 88846601
pent-4-enyl 2-cyanoacetate
CID 12029471
1-amino-3-prop-2-enylsulfanylurea
CID 88804090
3-thiocyanatopropyl acetate
CID 10820856
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
prop-2-enylsulfanyl 2-aminobenzoate
CID 67872983
carbonic acid;3-(2-prop-2-enoxyethoxy)prop-1-ene
CID 88663194
N-carbamoyl-N-prop-2-enylformamide
CID 87815239

Frequently Asked Questions

What is the IUPAC name of thiocyanatomethyl prop-2-enylsulfanylformate?
The IUPAC name of thiocyanatomethyl prop-2-enylsulfanylformate (CID 88788817) is thiocyanatomethyl prop-2-enylsulfanylformate.
What is the SMILES notation for thiocyanatomethyl prop-2-enylsulfanylformate?
The canonical SMILES for thiocyanatomethyl prop-2-enylsulfanylformate is C=CCSC(=O)OCSC#N.
What is the InChIKey of thiocyanatomethyl prop-2-enylsulfanylformate?
The InChIKey is MCXHNNAZRVGPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S2/c1-2-3-11-6(8)9-5-10-4-7/h2H,1,3,5H2.
What are the key properties of thiocyanatomethyl prop-2-enylsulfanylformate?
thiocyanatomethyl prop-2-enylsulfanylformate has a molecular weight of 189.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiocyanatomethyl prop-2-enylsulfanylformate is sourced from PubChem (CID 88788817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).