3-aminopropyl 3-methylbenzenesulfinate

C10H15NO2S — CID 134416263

IUPAC3-aminopropyl 3-methylbenzenesulfinate
SMILESCc1cccc(S(=O)OCCCN)c1
InChIInChI=1S/C10H15NO2S/c1-9-4-2-5-10(8-9)14(12)13-7-3-6-11/h2,4-5,8H,3,6-7,11H2,1H3
InChIKeyQQGDZUILIJJZOC-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.38
Rot. Bonds5

About 3-aminopropyl 3-methylbenzenesulfinate

3-aminopropyl 3-methylbenzenesulfinate (PubChem CID 134416263) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-aminopropyl 3-methylbenzenesulfinate.

Molecular Properties

Compound Name3-aminopropyl 3-methylbenzenesulfinate
PubChem CID134416263
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-aminopropyl 3-methylbenzenesulfinate
SMILESCc1cccc(S(=O)OCCCN)c1
InChIInChI=1S/C10H15NO2S/c1-9-4-2-5-10(8-9)14(12)13-7-3-6-11/h2,4-5,8H,3,6-7,11H2,1H3
InChIKeyQQGDZUILIJJZOC-UHFFFAOYSA-N
XLogP1.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminopropyl 3-methylbenzenesulfinate?
The IUPAC name of 3-aminopropyl 3-methylbenzenesulfinate (CID 134416263) is 3-aminopropyl 3-methylbenzenesulfinate.
What is the SMILES notation for 3-aminopropyl 3-methylbenzenesulfinate?
The canonical SMILES for 3-aminopropyl 3-methylbenzenesulfinate is Cc1cccc(S(=O)OCCCN)c1.
What is the InChIKey of 3-aminopropyl 3-methylbenzenesulfinate?
The InChIKey is QQGDZUILIJJZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-9-4-2-5-10(8-9)14(12)13-7-3-6-11/h2,4-5,8H,3,6-7,11H2,1H3.
What are the key properties of 3-aminopropyl 3-methylbenzenesulfinate?
3-aminopropyl 3-methylbenzenesulfinate has a molecular weight of 213.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 3-methylbenzenesulfinate is sourced from PubChem (CID 134416263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).