1-methyl-4-[2-(sulfinoamino)ethyl]benzene

C9H13NO2S — CID 175953926

IUPAC1-methyl-4-[2-(sulfinoamino)ethyl]benzene
SMILESCc1ccc(CCNS(=O)O)cc1
InChIInChI=1S/C9H13NO2S/c1-8-2-4-9(5-3-8)6-7-10-13(11)12/h2-5,10H,6-7H2,1H3,(H,11,12)
InChIKeyZBLLFQAIFTWZJZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.26
Rot. Bonds4

About 1-methyl-4-[2-(sulfinoamino)ethyl]benzene

1-methyl-4-[2-(sulfinoamino)ethyl]benzene (PubChem CID 175953926) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-methyl-4-[2-(sulfinoamino)ethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-(sulfinoamino)ethyl]benzene
PubChem CID175953926
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name1-methyl-4-[2-(sulfinoamino)ethyl]benzene
SMILESCc1ccc(CCNS(=O)O)cc1
InChIInChI=1S/C9H13NO2S/c1-8-2-4-9(5-3-8)6-7-10-13(11)12/h2-5,10H,6-7H2,1H3,(H,11,12)
InChIKeyZBLLFQAIFTWZJZ-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(sulfinoamino)ethyl]benzene?
The IUPAC name of 1-methyl-4-[2-(sulfinoamino)ethyl]benzene (CID 175953926) is 1-methyl-4-[2-(sulfinoamino)ethyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-(sulfinoamino)ethyl]benzene?
The canonical SMILES for 1-methyl-4-[2-(sulfinoamino)ethyl]benzene is Cc1ccc(CCNS(=O)O)cc1.
What is the InChIKey of 1-methyl-4-[2-(sulfinoamino)ethyl]benzene?
The InChIKey is ZBLLFQAIFTWZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-8-2-4-9(5-3-8)6-7-10-13(11)12/h2-5,10H,6-7H2,1H3,(H,11,12).
What are the key properties of 1-methyl-4-[2-(sulfinoamino)ethyl]benzene?
1-methyl-4-[2-(sulfinoamino)ethyl]benzene has a molecular weight of 199.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(sulfinoamino)ethyl]benzene is sourced from PubChem (CID 175953926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).