3-imino-2-methylbutane-2-thiol

C5H11NS — CID 135392090

IUPAC3-imino-2-methylbutane-2-thiol
SMILES[H]/N=C(\C)C(C)(C)S
InChIInChI=1S/C5H11NS/c1-4(6)5(2,3)7/h6-7H,1-3H3/b6-4+
InChIKeyUOMZYROKCHFIDW-GQCTYLIASA-N
MW117.22 g/mol
LogP1.73
Rot. Bonds1

About 3-imino-2-methylbutane-2-thiol

3-imino-2-methylbutane-2-thiol (PubChem CID 135392090) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is 3-imino-2-methylbutane-2-thiol.

Molecular Properties

Compound Name3-imino-2-methylbutane-2-thiol
PubChem CID135392090
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name3-imino-2-methylbutane-2-thiol
SMILES[H]/N=C(\C)C(C)(C)S
InChIInChI=1S/C5H11NS/c1-4(6)5(2,3)7/h6-7H,1-3H3/b6-4+
InChIKeyUOMZYROKCHFIDW-GQCTYLIASA-N
XLogP1.73
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-Iminobutane-2-thiol
CID 89164131
2-Methylpropane-2-thiol;propan-2-imine
CID 164871424
3-Iminobutane-1-thiol
CID 174444026
Sulfanyl-1,2-dimethylpropan-1-iminium chloride
CID 135392089

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylbutane-2-thiol?
The IUPAC name of 3-imino-2-methylbutane-2-thiol (CID 135392090) is 3-imino-2-methylbutane-2-thiol.
What is the SMILES notation for 3-imino-2-methylbutane-2-thiol?
The canonical SMILES for 3-imino-2-methylbutane-2-thiol is [H]/N=C(\C)C(C)(C)S.
What is the InChIKey of 3-imino-2-methylbutane-2-thiol?
The InChIKey is UOMZYROKCHFIDW-GQCTYLIASA-N. The full InChI is InChI=1S/C5H11NS/c1-4(6)5(2,3)7/h6-7H,1-3H3/b6-4+.
What are the key properties of 3-imino-2-methylbutane-2-thiol?
3-imino-2-methylbutane-2-thiol has a molecular weight of 117.22 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylbutane-2-thiol is sourced from PubChem (CID 135392090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).