(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol

C13H21NOS — CID 79249697

IUPAC(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
SMILESCC(C)[C@@H](CO)NCCSc1ccccc1
InChIInChI=1S/C13H21NOS/c1-11(2)13(10-15)14-8-9-16-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-/m1/s1
InChIKeyUDCUYHLCMMNTHT-CYBMUJFWSA-N
MW239.38 g/mol
LogP2.39
Rot. Bonds7

About (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol

(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol (PubChem CID 79249697) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
PubChem CID79249697
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
SMILESCC(C)[C@@H](CO)NCCSc1ccccc1
InChIInChI=1S/C13H21NOS/c1-11(2)13(10-15)14-8-9-16-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-/m1/s1
InChIKeyUDCUYHLCMMNTHT-CYBMUJFWSA-N
XLogP2.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
CID 79222093
(2R)-2-(2-benzylsulfanylethylamino)-3-methylbutan-1-ol
CID 125480523
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 79253088
(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 104867871
2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
CID 79390894
methyl 2-(2-phenylsulfanylethylamino)propanoate
CID 20791940
(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 81409534
4-phenylsulfanyl-2-(propylamino)butan-1-ol
CID 64821081
4-phenyl-N-(2-phenylsulfanylethyl)butan-2-amine
CID 60975904
2-(2-phenylsulfanylethylsulfanyl)propan-1-ol
CID 115882650
1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 103109593
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol (CID 79249697) is (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol is CC(C)[C@@H](CO)NCCSc1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol?
The InChIKey is UDCUYHLCMMNTHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11(2)13(10-15)14-8-9-16-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol?
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol is sourced from PubChem (CID 79249697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).