1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C16H27NO3S — CID 71364968

IUPAC1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCCSCCOc1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C16H27NO3S/c1-4-21-10-9-19-15-5-7-16(8-6-15)20-12-14(18)11-17-13(2)3/h5-8,13-14,17-18H,4,9-12H2,1-3H3
InChIKeyJOMHGGZJEHTPHW-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.56
Rot. Bonds11

About 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 71364968) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID71364968
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCCSCCOc1ccc(OCC(O)CNC(C)C)cc1
InChIInChI=1S/C16H27NO3S/c1-4-21-10-9-19-15-5-7-16(8-6-15)20-12-14(18)11-17-13(2)3/h5-8,13-14,17-18H,4,9-12H2,1-3H3
InChIKeyJOMHGGZJEHTPHW-UHFFFAOYSA-N
XLogP2.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
(2R)-1-[4-[(1R)-1-hydroxy-2-methoxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12760476

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 71364968) is 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol is CCSCCOc1ccc(OCC(O)CNC(C)C)cc1.
What is the InChIKey of 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is JOMHGGZJEHTPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-21-10-9-19-15-5-7-16(8-6-15)20-12-14(18)11-17-13(2)3/h5-8,13-14,17-18H,4,9-12H2,1-3H3.
What are the key properties of 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 313.46 g/mol, XLogP of 2.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 71364968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).