N-methyl-2-sulfanyloxyethanesulfonamide

C3H9NO3S2 — CID 18729248

IUPACN-methyl-2-sulfanyloxyethanesulfonamide
SMILESCNS(=O)(=O)CCOS
InChIInChI=1S/C3H9NO3S2/c1-4-9(5,6)3-2-7-8/h4,8H,2-3H2,1H3
InChIKeyBJPBGZXWYAFCBW-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.60
Rot. Bonds4

About N-methyl-2-sulfanyloxyethanesulfonamide

N-methyl-2-sulfanyloxyethanesulfonamide (PubChem CID 18729248) has the molecular formula C3H9NO3S2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-methyl-2-sulfanyloxyethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-sulfanyloxyethanesulfonamide
PubChem CID18729248
Molecular FormulaC3H9NO3S2
Molecular Weight171.24 g/mol
Exact Mass171.00
IUPAC NameN-methyl-2-sulfanyloxyethanesulfonamide
SMILESCNS(=O)(=O)CCOS
InChIInChI=1S/C3H9NO3S2/c1-4-9(5,6)3-2-7-8/h4,8H,2-3H2,1H3
InChIKeyBJPBGZXWYAFCBW-UHFFFAOYSA-N
XLogP-0.60
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-sulfanyloxyethanesulfonamide?
The IUPAC name of N-methyl-2-sulfanyloxyethanesulfonamide (CID 18729248) is N-methyl-2-sulfanyloxyethanesulfonamide.
What is the SMILES notation for N-methyl-2-sulfanyloxyethanesulfonamide?
The canonical SMILES for N-methyl-2-sulfanyloxyethanesulfonamide is CNS(=O)(=O)CCOS.
What is the InChIKey of N-methyl-2-sulfanyloxyethanesulfonamide?
The InChIKey is BJPBGZXWYAFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NO3S2/c1-4-9(5,6)3-2-7-8/h4,8H,2-3H2,1H3.
What are the key properties of N-methyl-2-sulfanyloxyethanesulfonamide?
N-methyl-2-sulfanyloxyethanesulfonamide has a molecular weight of 171.24 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-sulfanyloxyethanesulfonamide is sourced from PubChem (CID 18729248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).