1-tert-butylsulfinyl-3-(propylamino)propan-2-ol

C10H23NO2S — CID 115476964

IUPAC1-tert-butylsulfinyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)C(C)(C)C
InChIInChI=1S/C10H23NO2S/c1-5-6-11-7-9(12)8-14(13)10(2,3)4/h9,11-12H,5-8H2,1-4H3
InChIKeySINSBHNBFLVWTD-UHFFFAOYSA-N
MW221.37 g/mol
LogP0.89
Rot. Bonds6

About 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol

1-tert-butylsulfinyl-3-(propylamino)propan-2-ol (PubChem CID 115476964) has the molecular formula C10H23NO2S and a molecular weight of 221.37 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfinyl-3-(propylamino)propan-2-ol
PubChem CID115476964
Molecular FormulaC10H23NO2S
Molecular Weight221.37 g/mol
Exact Mass221.14
IUPAC Name1-tert-butylsulfinyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)C(C)(C)C
InChIInChI=1S/C10H23NO2S/c1-5-6-11-7-9(12)8-14(13)10(2,3)4/h9,11-12H,5-8H2,1-4H3
InChIKeySINSBHNBFLVWTD-UHFFFAOYSA-N
XLogP0.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 113318017
1-chloro-3-(propylamino)propan-2-ol
CID 55301925
1-tert-butylsulfinyl-N-propylpentan-2-amine
CID 64652349
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
1-ethylsulfanyl-3-(propylamino)propan-2-ol
CID 43166422
1-ethoxy-3-(propylamino)propan-2-ol
CID 15683481
1-(propylamino)hexadecan-2-ol
CID 88695975
ethane;1-propoxy-3-(propylamino)propan-2-ol
CID 90907979
1-(4-tert-butylpiperazin-1-yl)-3-(propylamino)propan-2-ol
CID 61429736
1-(ethylamino)-3-(2-methylpropylsulfinyl)propan-2-ol
CID 115477034
4-tert-butylsulfinyl-N-propylbutan-2-amine
CID 64652778
1-[butyl(methyl)amino]-3-(propylamino)propan-2-ol
CID 43165832

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol (CID 115476964) is 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol is CCCNCC(O)CS(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol?
The InChIKey is SINSBHNBFLVWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2S/c1-5-6-11-7-9(12)8-14(13)10(2,3)4/h9,11-12H,5-8H2,1-4H3.
What are the key properties of 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol?
1-tert-butylsulfinyl-3-(propylamino)propan-2-ol has a molecular weight of 221.37 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 115476964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).