2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol

C13H27NO2S — CID 64805911

IUPAC2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
SMILESCOCCCSCC(CO)(NC(C)C)C1CC1
InChIInChI=1S/C13H27NO2S/c1-11(2)14-13(9-15,12-5-6-12)10-17-8-4-7-16-3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyHNEVSRPMVDWMIT-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.90
Rot. Bonds10

About 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol

2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64805911) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
PubChem CID64805911
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
SMILESCOCCCSCC(CO)(NC(C)C)C1CC1
InChIInChI=1S/C13H27NO2S/c1-11(2)14-13(9-15,12-5-6-12)10-17-8-4-7-16-3/h11-12,14-15H,4-10H2,1-3H3
InChIKeyHNEVSRPMVDWMIT-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.90
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 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol (CID 64805911) is 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol is COCCCSCC(CO)(NC(C)C)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is HNEVSRPMVDWMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-11(2)14-13(9-15,12-5-6-12)10-17-8-4-7-16-3/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 261.43 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64805911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).