3-Amino-2-(butylsulfonyl)propanethiol hydrobromide

C7H18BrNO2S2 — CID 12357315

IUPAC3-amino-2-butylsulfonylpropane-1-thiol;hydrobromide
SMILESCCCCS(=O)(=O)C(CN)CS.Br
InChIInChI=1S/C7H17NO2S2.BrH/c1-2-3-4-12(9,10)7(5-8)6-11;/h7,11H,2-6,8H2,1H3;1H
InChIKeyIVBCBIMJMUNCCQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP—
Rot. Bonds6

About 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide

3-Amino-2-(butylsulfonyl)propanethiol hydrobromide (PubChem CID 12357315) has the molecular formula C7H18BrNO2S2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 3-amino-2-butylsulfonylpropane-1-thiol;hydrobromide.

Molecular Properties

Compound Name3-Amino-2-(butylsulfonyl)propanethiol hydrobromide
PubChem CID12357315
Molecular FormulaC7H18BrNO2S2
Molecular Weight292.30 g/mol
Exact Mass291.00
IUPAC Name3-amino-2-butylsulfonylpropane-1-thiol;hydrobromide
SMILESCCCCS(=O)(=O)C(CN)CS.Br
InChIInChI=1S/C7H17NO2S2.BrH/c1-2-3-4-12(9,10)7(5-8)6-11;/h7,11H,2-6,8H2,1H3;1H
InChIKeyIVBCBIMJMUNCCQ-UHFFFAOYSA-N
XLogP—
TPSA69.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity196

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide?
The IUPAC name of 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide (CID 12357315) is 3-amino-2-butylsulfonylpropane-1-thiol;hydrobromide.
What is the SMILES notation for 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide?
The canonical SMILES for 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide is CCCCS(=O)(=O)C(CN)CS.Br.
What is the InChIKey of 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide?
The InChIKey is IVBCBIMJMUNCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S2.BrH/c1-2-3-4-12(9,10)7(5-8)6-11;/h7,11H,2-6,8H2,1H3;1H.
What are the key properties of 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide?
3-Amino-2-(butylsulfonyl)propanethiol hydrobromide has a molecular weight of 292.30 g/mol, XLogP of not available, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Amino-2-(butylsulfonyl)propanethiol hydrobromide is sourced from PubChem (CID 12357315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).