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

C8H17NS — CID 142339781

IUPACethane;3-methyl-1-methyliminobut-2-ene-2-thiol
SMILESC/N=C/C(S)=C(C)C.CC
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)6(8)4-7-3;1-2/h4,8H,1-3H3;1-2H3/b7-4+;
InChIKeyAAZAVPQGSJYYFG-KQGICBIGSA-N
MW159.30 g/mol
LogP2.94
Rot. Bonds1

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

ethane;3-methyl-1-methyliminobut-2-ene-2-thiol (PubChem CID 142339781) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is ethane;3-methyl-1-methyliminobut-2-ene-2-thiol.

Molecular Properties

Compound Nameethane;3-methyl-1-methyliminobut-2-ene-2-thiol
PubChem CID142339781
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Nameethane;3-methyl-1-methyliminobut-2-ene-2-thiol
SMILESC/N=C/C(S)=C(C)C.CC
InChIInChI=1S/C6H11NS.C2H6/c1-5(2)6(8)4-7-3;1-2/h4,8H,1-3H3;1-2H3/b7-4+;
InChIKeyAAZAVPQGSJYYFG-KQGICBIGSA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.94
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
3-Methyl-1-methyliminobut-2-ene-2-thiol
CID 142339782

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-methyliminobut-2-ene-2-thiol?
The IUPAC name of ethane;3-methyl-1-methyliminobut-2-ene-2-thiol (CID 142339781) is ethane;3-methyl-1-methyliminobut-2-ene-2-thiol.
What is the SMILES notation for ethane;3-methyl-1-methyliminobut-2-ene-2-thiol?
The canonical SMILES for ethane;3-methyl-1-methyliminobut-2-ene-2-thiol is C/N=C/C(S)=C(C)C.CC.
What is the InChIKey of ethane;3-methyl-1-methyliminobut-2-ene-2-thiol?
The InChIKey is AAZAVPQGSJYYFG-KQGICBIGSA-N. The full InChI is InChI=1S/C6H11NS.C2H6/c1-5(2)6(8)4-7-3;1-2/h4,8H,1-3H3;1-2H3/b7-4+;.
What are the key properties of ethane;3-methyl-1-methyliminobut-2-ene-2-thiol?
ethane;3-methyl-1-methyliminobut-2-ene-2-thiol has a molecular weight of 159.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-methyliminobut-2-ene-2-thiol is sourced from PubChem (CID 142339781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).