2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol

C17H29NOS — CID 106159149

IUPAC2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol
SMILESCCCCCC(NC(C)C(CO)SC)c1ccccc1
InChIInChI=1S/C17H29NOS/c1-4-5-7-12-16(15-10-8-6-9-11-15)18-14(2)17(13-19)20-3/h6,8-11,14,16-19H,4-5,7,12-13H2,1-3H3
InChIKeyMVGVQRFUKXYXGF-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.01
Rot. Bonds10

About 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol

2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol (PubChem CID 106159149) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol
PubChem CID106159149
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol
SMILESCCCCCC(NC(C)C(CO)SC)c1ccccc1
InChIInChI=1S/C17H29NOS/c1-4-5-7-12-16(15-10-8-6-9-11-15)18-14(2)17(13-19)20-3/h6,8-11,14,16-19H,4-5,7,12-13H2,1-3H3
InChIKeyMVGVQRFUKXYXGF-UHFFFAOYSA-N
XLogP4.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.01
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

2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol
CID 106159193
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
N-(1-phenylpentyl)octan-2-amine
CID 43791089
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]hexan-1-amine
CID 81395700
3-(1-phenylhexylamino)propane-1,2-diol
CID 66176548
2,4-dimethyl-N-(1-phenylpentyl)pentan-3-amine
CID 10659103
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
3-methyl-4-(1-phenylhexylamino)butan-1-ol
CID 66091324
1-phenylhexylcarbamic acid
CID 21477897
N-(1-methylsulfanylbutan-2-yl)-1-phenylpentan-1-amine
CID 113494589
2-methylsulfanyl-N-(1-phenylhexyl)aniline
CID 43780995
4-(1-phenylhexylamino)butan-2-ol
CID 64910713

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol (CID 106159149) is 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol is CCCCCC(NC(C)C(CO)SC)c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol?
The InChIKey is MVGVQRFUKXYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-4-5-7-12-16(15-10-8-6-9-11-15)18-14(2)17(13-19)20-3/h6,8-11,14,16-19H,4-5,7,12-13H2,1-3H3.
What are the key properties of 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol?
2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(1-phenylhexylamino)butan-1-ol is sourced from PubChem (CID 106159149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).