1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol

C10H23NO2S — CID 91562519

IUPAC1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSC[C@@H](C)N
InChIInChI=1S/C10H23NO2S/c1-3-4-5-13-6-10(12)8-14-7-9(2)11/h9-10,12H,3-8,11H2,1-2H3/t9-,10?/m1/s1
InChIKeyXJLGNWSJRHXADF-YHMJZVADSA-N
MW221.37 g/mol
LogP1.24
Rot. Bonds9

About 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol

1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol (PubChem CID 91562519) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol
PubChem CID91562519
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Name1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSC[C@@H](C)N
InChIInChI=1S/C10H23NO2S/c1-3-4-5-13-6-10(12)8-14-7-9(2)11/h9-10,12H,3-8,11H2,1-2H3/t9-,10?/m1/s1
InChIKeyXJLGNWSJRHXADF-YHMJZVADSA-N
XLogP1.24
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol?
The IUPAC name of 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol (CID 91562519) is 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol?
The canonical SMILES for 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol is CCCCOCC(O)CSC[C@@H](C)N.
What is the InChIKey of 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol?
The InChIKey is XJLGNWSJRHXADF-YHMJZVADSA-N. The full InChI is InChI=1S/C10H23NO2S/c1-3-4-5-13-6-10(12)8-14-7-9(2)11/h9-10,12H,3-8,11H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol?
1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol has a molecular weight of 221.37 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-aminopropyl]sulfanyl-3-butoxypropan-2-ol is sourced from PubChem (CID 91562519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).