3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate

C13H26NO2S- — CID 166686827

IUPAC3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate
SMILESCC(C)N(C)CCC(CCS(=O)[O-])CC1CC1
InChIInChI=1S/C13H27NO2S/c1-11(2)14(3)8-6-13(7-9-17(15)16)10-12-4-5-12/h11-13H,4-10H2,1-3H3,(H,15,16)/p-1
InChIKeyRQQFQGOWAFIXBL-UHFFFAOYSA-M
MW260.42 g/mol
LogP2.40
Rot. Bonds9

About 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate

3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate (PubChem CID 166686827) has the molecular formula C13H26NO2S- and a molecular weight of 260.42 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate
PubChem CID166686827
Molecular FormulaC13H26NO2S-
Molecular Weight260.42 g/mol
Exact Mass260.17
IUPAC Name3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate
SMILESCC(C)N(C)CCC(CCS(=O)[O-])CC1CC1
InChIInChI=1S/C13H27NO2S/c1-11(2)14(3)8-6-13(7-9-17(15)16)10-12-4-5-12/h11-13H,4-10H2,1-3H3,(H,15,16)/p-1
InChIKeyRQQFQGOWAFIXBL-UHFFFAOYSA-M
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate?
The IUPAC name of 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate (CID 166686827) is 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate.
What is the SMILES notation for 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate?
The canonical SMILES for 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate is CC(C)N(C)CCC(CCS(=O)[O-])CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate?
The InChIKey is RQQFQGOWAFIXBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27NO2S/c1-11(2)14(3)8-6-13(7-9-17(15)16)10-12-4-5-12/h11-13H,4-10H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate?
3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate has a molecular weight of 260.42 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5-[methyl(propan-2-yl)amino]pentane-1-sulfinate is sourced from PubChem (CID 166686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).