2-methyliminobut-3-ene-1-thiol

C5H9NS — CID 143106642

IUPAC2-methyliminobut-3-ene-1-thiol
SMILESC=C/C(CS)=N\C
InChIInChI=1S/C5H9NS/c1-3-5(4-7)6-2/h3,7H,1,4H2,2H3/b6-5+
InChIKeyNABWQORYXWITNL-AATRIKPKSA-N
MW115.20 g/mol
LogP1.17
Rot. Bonds2

About 2-methyliminobut-3-ene-1-thiol

2-methyliminobut-3-ene-1-thiol (PubChem CID 143106642) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-methyliminobut-3-ene-1-thiol.

Molecular Properties

Compound Name2-methyliminobut-3-ene-1-thiol
PubChem CID143106642
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-methyliminobut-3-ene-1-thiol
SMILESC=C/C(CS)=N\C
InChIInChI=1S/C5H9NS/c1-3-5(4-7)6-2/h3,7H,1,4H2,2H3/b6-5+
InChIKeyNABWQORYXWITNL-AATRIKPKSA-N
XLogP1.17
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2H-1,3-thiazine
CID 123627160
(Z)-N-ethenylsulfanylbut-3-en-2-imine
CID 132011702
(Z)-N-methyl-4-methylsulfanylbut-3-en-2-imine
CID 138478171
2-Ethenyliminobut-3-ene-1-thiol
CID 143106853
(3Z)-2-methyliminohexa-3,5-diene-1-thiol
CID 143108378
N-ethenylsulfanylbut-3-en-2-imine
CID 157795702
3-But-3-enyliminobutane-2-thiol
CID 169901987
N-(methylsulfanylmethyl)but-3-en-2-imine
CID 173860192
(Z)-N-ethylsulfanylbut-3-en-2-imine
CID 143379642

Frequently Asked Questions

What is the IUPAC name of 2-methyliminobut-3-ene-1-thiol?
The IUPAC name of 2-methyliminobut-3-ene-1-thiol (CID 143106642) is 2-methyliminobut-3-ene-1-thiol.
What is the SMILES notation for 2-methyliminobut-3-ene-1-thiol?
The canonical SMILES for 2-methyliminobut-3-ene-1-thiol is C=C/C(CS)=N\C.
What is the InChIKey of 2-methyliminobut-3-ene-1-thiol?
The InChIKey is NABWQORYXWITNL-AATRIKPKSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-5(4-7)6-2/h3,7H,1,4H2,2H3/b6-5+.
What are the key properties of 2-methyliminobut-3-ene-1-thiol?
2-methyliminobut-3-ene-1-thiol has a molecular weight of 115.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminobut-3-ene-1-thiol is sourced from PubChem (CID 143106642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).