3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol

C11H16ClNOS — CID 114792583

IUPAC3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
SMILESNC(CCO)CSCc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNOS/c12-10-3-1-9(2-4-10)7-15-8-11(13)5-6-14/h1-4,11,14H,5-8,13H2
InChIKeyNPUJLCLJCZTDLY-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.28
Rot. Bonds6

About 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol

3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol (PubChem CID 114792583) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
PubChem CID114792583
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol
SMILESNC(CCO)CSCc1ccc(Cl)cc1
InChIInChI=1S/C11H16ClNOS/c12-10-3-1-9(2-4-10)7-15-8-11(13)5-6-14/h1-4,11,14H,5-8,13H2
InChIKeyNPUJLCLJCZTDLY-UHFFFAOYSA-N
XLogP2.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
3-amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
1-amino-3-(4-chlorophenyl)propan-1-ol
CID 68900643
4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 114792920
2-[(4-chlorophenyl)methylsulfanylmethyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103371373
(2S)-1-[(4-chlorophenyl)methylsulfanyl]-3-ethoxypropan-2-ol
CID 2058941
1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 114790545
2-[(4-methylphenyl)methylsulfanylmethyl]butane-1,4-diol
CID 102585866
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-phenylpropanoate
CID 114789998
4-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792499
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
CID 114790369

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol (CID 114792583) is 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol is NC(CCO)CSCc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol?
The InChIKey is NPUJLCLJCZTDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c12-10-3-1-9(2-4-10)7-15-8-11(13)5-6-14/h1-4,11,14H,5-8,13H2.
What are the key properties of 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol?
3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol has a molecular weight of 245.77 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-chlorophenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 114792583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).