3-iminobutane-2-thiol

C4H9NS — CID 89164131

IUPAC3-iminobutane-2-thiol
SMILES[H]/N=C(\C)C(C)S
InChIInChI=1S/C4H9NS/c1-3(5)4(2)6/h4-6H,1-2H3/b5-3+
InChIKeyHGECFXNWXDTMCP-HWKANZROSA-N
MW103.19 g/mol
LogP1.34
Rot. Bonds1

About 3-iminobutane-2-thiol

3-iminobutane-2-thiol (PubChem CID 89164131) has the molecular formula C4H9NS and a molecular weight of 103.19 g/mol. Its IUPAC name is 3-iminobutane-2-thiol.

Molecular Properties

Compound Name3-iminobutane-2-thiol
PubChem CID89164131
Molecular FormulaC4H9NS
Molecular Weight103.19 g/mol
Exact Mass103.05
IUPAC Name3-iminobutane-2-thiol
SMILES[H]/N=C(\C)C(C)S
InChIInChI=1S/C4H9NS/c1-3(5)4(2)6/h4-6H,1-2H3/b5-3+
InChIKeyHGECFXNWXDTMCP-HWKANZROSA-N
XLogP1.34
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.19
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 3-iminobutane-2-thiol?
The IUPAC name of 3-iminobutane-2-thiol (CID 89164131) is 3-iminobutane-2-thiol.
What is the SMILES notation for 3-iminobutane-2-thiol?
The canonical SMILES for 3-iminobutane-2-thiol is [H]/N=C(\C)C(C)S.
What is the InChIKey of 3-iminobutane-2-thiol?
The InChIKey is HGECFXNWXDTMCP-HWKANZROSA-N. The full InChI is InChI=1S/C4H9NS/c1-3(5)4(2)6/h4-6H,1-2H3/b5-3+.
What are the key properties of 3-iminobutane-2-thiol?
3-iminobutane-2-thiol has a molecular weight of 103.19 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminobutane-2-thiol is sourced from PubChem (CID 89164131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).