2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol

C16H35NOS — CID 106159193

IUPAC2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol
SMILESCCCCCC(CCCCC)NC(C)C(CO)SC
InChIInChI=1S/C16H35NOS/c1-5-7-9-11-15(12-10-8-6-2)17-14(3)16(13-18)19-4/h14-18H,5-13H2,1-4H3
InChIKeyOWOUTOMQLLHYTK-UHFFFAOYSA-N
MW289.53 g/mol
LogP4.22
Rot. Bonds13

About 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol

2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol (PubChem CID 106159193) has the molecular formula C16H35NOS and a molecular weight of 289.53 g/mol. Its IUPAC name is 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol
PubChem CID106159193
Molecular FormulaC16H35NOS
Molecular Weight289.53 g/mol
Exact Mass289.24
IUPAC Name2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol
SMILESCCCCCC(CCCCC)NC(C)C(CO)SC
InChIInChI=1S/C16H35NOS/c1-5-7-9-11-15(12-10-8-6-2)17-14(3)16(13-18)19-4/h14-18H,5-13H2,1-4H3
InChIKeyOWOUTOMQLLHYTK-UHFFFAOYSA-N
XLogP4.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.53
LogP ≤ 54.22
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-(1-phenylhexylamino)butan-1-ol
CID 106159149
3-(2,6-dimethylheptan-4-ylamino)-2-methylsulfanylbutan-1-ol
CID 103785156
(2R)-2-(undecan-6-ylamino)propan-1-ol
CID 114987067
3-(5-methylheptan-3-ylamino)-2-methylsulfanylbutan-1-ol
CID 115722535
1-(decan-5-ylamino)ethanol
CID 174223267
N-butyl-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160696
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)decanamide
CID 103801257
ethyl 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanoate
CID 106160495
4-methyl-3-methylsulfanylnonane
CID 166991934
3-(1-hydroxyoctadecan-3-ylamino)octadecan-1-ol
CID 23169302
2-(butan-2-ylamino)undecan-1-ol
CID 114078301
N-propan-2-ylheptadecan-5-amine
CID 79412665

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol (CID 106159193) is 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol is CCCCCC(CCCCC)NC(C)C(CO)SC.
What is the InChIKey of 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol?
The InChIKey is OWOUTOMQLLHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NOS/c1-5-7-9-11-15(12-10-8-6-2)17-14(3)16(13-18)19-4/h14-18H,5-13H2,1-4H3.
What are the key properties of 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol?
2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol has a molecular weight of 289.53 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-(undecan-6-ylamino)butan-1-ol is sourced from PubChem (CID 106159193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).