methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate

C7H11NS2 — CID 163878743

IUPACmethylsulfanyl (Z)-N-ethenylbut-2-enimidothioate
SMILESC=C/N=C(/C=C\C)SSC
InChIInChI=1S/C7H11NS2/c1-4-6-7(8-5-2)10-9-3/h4-6H,2H2,1,3H3/b6-4-,8-7-
InChIKeyPRFZXJHGNXZYSO-MOIRPGTBSA-N
MW173.31 g/mol
LogP3.12
Rot. Bonds3

About methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate

methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate (PubChem CID 163878743) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate.

Molecular Properties

Compound Namemethylsulfanyl (Z)-N-ethenylbut-2-enimidothioate
PubChem CID163878743
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Namemethylsulfanyl (Z)-N-ethenylbut-2-enimidothioate
SMILESC=C/N=C(/C=C\C)SSC
InChIInChI=1S/C7H11NS2/c1-4-6-7(8-5-2)10-9-3/h4-6H,2H2,1,3H3/b6-4-,8-7-
InChIKeyPRFZXJHGNXZYSO-MOIRPGTBSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methylsulfanyl N-prop-1-enylethanimidothioate
CID 123678043
sulfanyl (Z)-N-methylbut-2-enimidothioate
CID 126592725
3-methylbutan-2-ylsulfanyl (Z)-N-[(Z)-prop-1-enyl]but-2-enimidothioate
CID 134490944
ethane;methylsulfanyl (Z)-N-ethylbut-2-enimidothioate
CID 141779159
methylsulfanyl N-ethenylprop-2-enimidothioate
CID 144050336
methyl N-ethenylprop-2-enimidothioate
CID 144186003
ethylsulfanyl (Z)-N-ethylbut-2-enimidothioate
CID 145516873
CID 155726975
CID 155726975
methyl N-prop-1-enylethanimidothioate
CID 173482045
N-[(E)-1-(methyldisulfanyl)prop-1-enyl]prop-2-en-1-imine
CID 173912372
methylsulfanyl (Z)-N-ethylbut-2-enimidothioate
CID 141779160
methyl N-[(Z)-prop-1-enyl]ethanimidothioate
CID 141926573

Frequently Asked Questions

What is the IUPAC name of methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate?
The IUPAC name of methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate (CID 163878743) is methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate.
What is the SMILES notation for methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate?
The canonical SMILES for methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate is C=C/N=C(/C=C\C)SSC.
What is the InChIKey of methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate?
The InChIKey is PRFZXJHGNXZYSO-MOIRPGTBSA-N. The full InChI is InChI=1S/C7H11NS2/c1-4-6-7(8-5-2)10-9-3/h4-6H,2H2,1,3H3/b6-4-,8-7-.
What are the key properties of methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate?
methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate has a molecular weight of 173.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanyl (Z)-N-ethenylbut-2-enimidothioate is sourced from PubChem (CID 163878743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).