4-phenylsulfanyl-2-(propylamino)butan-1-ol

C13H21NOS — CID 64821081

IUPAC4-phenylsulfanyl-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCSc1ccccc1
InChIInChI=1S/C13H21NOS/c1-2-9-14-12(11-15)8-10-16-13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3
InChIKeyUIRYUGAHKACCLP-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.53
Rot. Bonds8

About 4-phenylsulfanyl-2-(propylamino)butan-1-ol

4-phenylsulfanyl-2-(propylamino)butan-1-ol (PubChem CID 64821081) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-phenylsulfanyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-phenylsulfanyl-2-(propylamino)butan-1-ol
PubChem CID64821081
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-phenylsulfanyl-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCSc1ccccc1
InChIInChI=1S/C13H21NOS/c1-2-9-14-12(11-15)8-10-16-13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3
InChIKeyUIRYUGAHKACCLP-UHFFFAOYSA-N
XLogP2.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenylsulfanyl-2-(propylamino)propan-1-ol
CID 64819067
2-(propylamino)-4-pyridin-2-ylsulfanylbutan-1-ol
CID 64807026
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
2-(3-methylbutylamino)-3-phenylsulfanylpropan-1-ol;hydrochloride
CID 22723357
4-(2,5-dichlorophenyl)sulfanyl-2-(propylamino)butan-1-ol
CID 64805734
4-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)butan-1-ol
CID 64819232
2-(ethylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64808532
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
(2S)-2-amino-4-phenylsulfanylbutan-1-ol
CID 57263408
4-methyl-2-(2-phenylsulfanylethyl)pentan-1-ol
CID 79223402

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-phenylsulfanyl-2-(propylamino)butan-1-ol (CID 64821081) is 4-phenylsulfanyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-phenylsulfanyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-phenylsulfanyl-2-(propylamino)butan-1-ol is CCCNC(CO)CCSc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-2-(propylamino)butan-1-ol?
The InChIKey is UIRYUGAHKACCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-9-14-12(11-15)8-10-16-13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3.
What are the key properties of 4-phenylsulfanyl-2-(propylamino)butan-1-ol?
4-phenylsulfanyl-2-(propylamino)butan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64821081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).