[5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine

C10H17NO4S3 — CID 130345054

IUPAC[5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine
SMILESCS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1
InChIInChI=1S/C10H17NO4S3/c1-17(12,13)6-2-3-7-18(14,15)10-5-4-9(8-11)16-10/h4-5H,2-3,6-8,11H2,1H3
InChIKeyZVXOQENNSYIFDB-UHFFFAOYSA-N
MW311.45 g/mol
LogP0.81
Rot. Bonds7

About [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine

[5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine (PubChem CID 130345054) has the molecular formula C10H17NO4S3 and a molecular weight of 311.45 g/mol. Its IUPAC name is [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine
PubChem CID130345054
Molecular FormulaC10H17NO4S3
Molecular Weight311.45 g/mol
Exact Mass311.03
IUPAC Name[5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine
SMILESCS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1
InChIInChI=1S/C10H17NO4S3/c1-17(12,13)6-2-3-7-18(14,15)10-5-4-9(8-11)16-10/h4-5H,2-3,6-8,11H2,1H3
InChIKeyZVXOQENNSYIFDB-UHFFFAOYSA-N
XLogP0.81
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine?
The IUPAC name of [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine (CID 130345054) is [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine.
What is the SMILES notation for [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine?
The canonical SMILES for [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine is CS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1.
What is the InChIKey of [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine?
The InChIKey is ZVXOQENNSYIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S3/c1-17(12,13)6-2-3-7-18(14,15)10-5-4-9(8-11)16-10/h4-5H,2-3,6-8,11H2,1H3.
What are the key properties of [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine?
[5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine has a molecular weight of 311.45 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylsulfonylbutylsulfonyl)thiophen-2-yl]methanamine is sourced from PubChem (CID 130345054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).