3-methyl-1-methyliminobut-2-ene-2-thiol

C6H11NS — CID 142339782

IUPAC3-methyl-1-methyliminobut-2-ene-2-thiol
SMILESC/N=C/C(S)=C(C)C
InChIInChI=1S/C6H11NS/c1-5(2)6(8)4-7-3/h4,8H,1-3H3/b7-4+
InChIKeyLBAUZDRTPKOZJO-QPJJXVBHSA-N
MW129.23 g/mol
LogP1.91
Rot. Bonds1

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

3-methyl-1-methyliminobut-2-ene-2-thiol (PubChem CID 142339782) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 3-methyl-1-methyliminobut-2-ene-2-thiol.

Molecular Properties

Compound Name3-methyl-1-methyliminobut-2-ene-2-thiol
PubChem CID142339782
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name3-methyl-1-methyliminobut-2-ene-2-thiol
SMILESC/N=C/C(S)=C(C)C
InChIInChI=1S/C6H11NS/c1-5(2)6(8)4-7-3/h4,8H,1-3H3/b7-4+
InChIKeyLBAUZDRTPKOZJO-QPJJXVBHSA-N
XLogP1.91
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 51.91
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

(3-Methyl-1-methyliminobut-2-en-2-yl) thiohypofluorite
CID 142870269
Ethane;3-methyl-1-methyliminobut-2-ene-2-thiol
CID 142339781
N,3-dimethyl-2-methylsulfanylbut-2-en-1-imine
CID 142871216

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methyliminobut-2-ene-2-thiol?
The IUPAC name of 3-methyl-1-methyliminobut-2-ene-2-thiol (CID 142339782) is 3-methyl-1-methyliminobut-2-ene-2-thiol.
What is the SMILES notation for 3-methyl-1-methyliminobut-2-ene-2-thiol?
The canonical SMILES for 3-methyl-1-methyliminobut-2-ene-2-thiol is C/N=C/C(S)=C(C)C.
What is the InChIKey of 3-methyl-1-methyliminobut-2-ene-2-thiol?
The InChIKey is LBAUZDRTPKOZJO-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NS/c1-5(2)6(8)4-7-3/h4,8H,1-3H3/b7-4+.
What are the key properties of 3-methyl-1-methyliminobut-2-ene-2-thiol?
3-methyl-1-methyliminobut-2-ene-2-thiol has a molecular weight of 129.23 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methyliminobut-2-ene-2-thiol is sourced from PubChem (CID 142339782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).