2-methylsulfanylethylsulfamic acid

C3H9NO3S2 — CID 174221380

IUPAC2-methylsulfanylethylsulfamic acid
SMILESCSCCNS(=O)(=O)O
InChIInChI=1S/C3H9NO3S2/c1-8-3-2-4-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKeyVSODOBPILARAHU-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.26
Rot. Bonds4

About 2-methylsulfanylethylsulfamic acid

2-methylsulfanylethylsulfamic acid (PubChem CID 174221380) has the molecular formula C3H9NO3S2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-methylsulfanylethylsulfamic acid.

Molecular Properties

Compound Name2-methylsulfanylethylsulfamic acid
PubChem CID174221380
Molecular FormulaC3H9NO3S2
Molecular Weight171.24 g/mol
Exact Mass171.00
IUPAC Name2-methylsulfanylethylsulfamic acid
SMILESCSCCNS(=O)(=O)O
InChIInChI=1S/C3H9NO3S2/c1-8-3-2-4-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7)
InChIKeyVSODOBPILARAHU-UHFFFAOYSA-N
XLogP-0.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063521
N-(5-methylsulfanylpentyl)ethanesulfonamide
CID 104922242
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
10-hydroxydecylsulfamic acid
CID 151793979
3-silylpropylsulfamic acid
CID 175043710
4-fluorobutylsulfamic acid
CID 163287147
4-(ethylamino)-N-(2-methylsulfanylethyl)butane-1-sulfonamide
CID 106063520
1-bromo-N-(5-methylsulfanylpentyl)methanesulfonamide
CID 104922278
6-methylheptylsulfamic acid
CID 87283481
6-chlorohexylsulfamic acid
CID 139889503
2-amino-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63982430
4-amino-2,6-dichloro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 63981794

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethylsulfamic acid?
The IUPAC name of 2-methylsulfanylethylsulfamic acid (CID 174221380) is 2-methylsulfanylethylsulfamic acid.
What is the SMILES notation for 2-methylsulfanylethylsulfamic acid?
The canonical SMILES for 2-methylsulfanylethylsulfamic acid is CSCCNS(=O)(=O)O.
What is the InChIKey of 2-methylsulfanylethylsulfamic acid?
The InChIKey is VSODOBPILARAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S2/c1-8-3-2-4-9(5,6)7/h4H,2-3H2,1H3,(H,5,6,7).
What are the key properties of 2-methylsulfanylethylsulfamic acid?
2-methylsulfanylethylsulfamic acid has a molecular weight of 171.24 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethylsulfamic acid is sourced from PubChem (CID 174221380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).