1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol

C16H27NO2S — CID 60898444

IUPAC1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
SMILESCCCCCCOCC(O)CNc1ccc(SC)cc1
InChIInChI=1S/C16H27NO2S/c1-3-4-5-6-11-19-13-15(18)12-17-14-7-9-16(20-2)10-8-14/h7-10,15,17-18H,3-6,11-13H2,1-2H3
InChIKeyFHBYRZGAIJWOEV-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.78
Rot. Bonds11

About 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol

1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol (PubChem CID 60898444) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol.

Molecular Properties

Compound Name1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
PubChem CID60898444
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol
SMILESCCCCCCOCC(O)CNc1ccc(SC)cc1
InChIInChI=1S/C16H27NO2S/c1-3-4-5-6-11-19-13-15(18)12-17-14-7-9-16(20-2)10-8-14/h7-10,15,17-18H,3-6,11-13H2,1-2H3
InChIKeyFHBYRZGAIJWOEV-UHFFFAOYSA-N
XLogP3.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.78
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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Related Compounds

1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(2-ethoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 60897868
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-hexoxy-3-(4-propan-2-ylanilino)propan-2-ol
CID 60896579
1-(2-methoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 106989080
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-methoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 63931302
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-butoxy-3-(4-methylsulfonylanilino)propan-2-ol
CID 107262488
1-[4-[(4-aminophenyl)methyl]anilino]-3-butoxypropan-2-ol
CID 3023127
1-(tert-butylamino)-3-hexadecoxypropan-2-ol
CID 3067046

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol?
The IUPAC name of 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol (CID 60898444) is 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol.
What is the SMILES notation for 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol?
The canonical SMILES for 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol is CCCCCCOCC(O)CNc1ccc(SC)cc1.
What is the InChIKey of 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol?
The InChIKey is FHBYRZGAIJWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-3-4-5-6-11-19-13-15(18)12-17-14-7-9-16(20-2)10-8-14/h7-10,15,17-18H,3-6,11-13H2,1-2H3.
What are the key properties of 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol?
1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol has a molecular weight of 297.46 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-(4-methylsulfanylanilino)propan-2-ol is sourced from PubChem (CID 60898444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).