3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol

C16H27NOS — CID 64820845

IUPAC3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol
SMILESCCC(C)SCC(CO)(NC(C)C)c1ccccc1
InChIInChI=1S/C16H27NOS/c1-5-14(4)19-12-16(11-18,17-13(2)3)15-9-7-6-8-10-15/h6-10,13-14,17-18H,5,11-12H2,1-4H3
InChIKeyZXHRETUFXVYAIF-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.40
Rot. Bonds8

About 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol

3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64820845) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64820845
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol
SMILESCCC(C)SCC(CO)(NC(C)C)c1ccccc1
InChIInChI=1S/C16H27NOS/c1-5-14(4)19-12-16(11-18,17-13(2)3)15-9-7-6-8-10-15/h6-10,13-14,17-18H,5,11-12H2,1-4H3
InChIKeyZXHRETUFXVYAIF-UHFFFAOYSA-N
XLogP3.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butan-2-yl(methyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64798274
3-methoxy-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64804504
4-ethoxy-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 116694277
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64807032
4-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanamide
CID 116694539
4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 107756327
3-[2,2-dimethylpropyl(methyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64826976
3-[methyl(2-methylpropyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64798698
3-(2-methylpyrrolidin-1-yl)-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64790980
3-[cyclopropyl(propyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64797458
4-cyclopentyloxy-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 116694241
2-(ethylamino)-3-methylsulfanyl-2-phenylpropan-1-ol
CID 64806014

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol (CID 64820845) is 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol is CCC(C)SCC(CO)(NC(C)C)c1ccccc1.
What is the InChIKey of 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is ZXHRETUFXVYAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-14(4)19-12-16(11-18,17-13(2)3)15-9-7-6-8-10-15/h6-10,13-14,17-18H,5,11-12H2,1-4H3.
What are the key properties of 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol?
3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 281.47 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64820845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).