5-[methyl(methylsulfanyl)amino]pentane-1,3-diol

C7H17NO2S — CID 123543844

IUPAC5-[methyl(methylsulfanyl)amino]pentane-1,3-diol
SMILESCSN(C)CCC(O)CCO
InChIInChI=1S/C7H17NO2S/c1-8(11-2)5-3-7(10)4-6-9/h7,9-10H,3-6H2,1-2H3
InChIKeyTVPASSUZACQWKB-UHFFFAOYSA-N
MW179.28 g/mol
LogP0.33
Rot. Bonds6

About 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol

5-[methyl(methylsulfanyl)amino]pentane-1,3-diol (PubChem CID 123543844) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol.

Molecular Properties

Compound Name5-[methyl(methylsulfanyl)amino]pentane-1,3-diol
PubChem CID123543844
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC Name5-[methyl(methylsulfanyl)amino]pentane-1,3-diol
SMILESCSN(C)CCC(O)CCO
InChIInChI=1S/C7H17NO2S/c1-8(11-2)5-3-7(10)4-6-9/h7,9-10H,3-6H2,1-2H3
InChIKeyTVPASSUZACQWKB-UHFFFAOYSA-N
XLogP0.33
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3,5-dihydroxypentyl(methyl)amino]pentane-1,3-diol
CID 171541613
5-(diethylamino)pentane-1,3-diol
CID 87982279
2-(dimethylamino)ethanol;heptane-1,3-diol
CID 174958117
hexane-1,3-diol;hydrochloride
CID 141150111
tetrakis(hexane-1,3-diol);titanium
CID 173060887
hexane-1,1,4,6-tetrol
CID 56633159
5-ethoxypentane-1,3-diol
CID 87719157
14-ethoxytetradecane-1,3-diol
CID 57222760
4-[methyl(propyl)amino]butane-1,2-diol
CID 87171771
5-(tridecyldisulfanyl)pentane-1,3-diol
CID 57169635
(3S,25S)-hexacosane-1,3,25-triol
CID 163073285
1-[bis(2-hydroxyethyl)amino]pentane-1,3,5-triol
CID 87694532

Frequently Asked Questions

What is the IUPAC name of 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol?
The IUPAC name of 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol (CID 123543844) is 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol.
What is the SMILES notation for 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol?
The canonical SMILES for 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol is CSN(C)CCC(O)CCO.
What is the InChIKey of 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol?
The InChIKey is TVPASSUZACQWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-8(11-2)5-3-7(10)4-6-9/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol?
5-[methyl(methylsulfanyl)amino]pentane-1,3-diol has a molecular weight of 179.28 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(methylsulfanyl)amino]pentane-1,3-diol is sourced from PubChem (CID 123543844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).