2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol

C6H15NOS2 — CID 130663716

IUPAC2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol
SMILESCSCCSCC(N)CO
InChIInChI=1S/C6H15NOS2/c1-9-2-3-10-5-6(7)4-8/h6,8H,2-5,7H2,1H3
InChIKeyVKKNPEHXIBUQPO-UHFFFAOYSA-N
MW181.33 g/mol
LogP0.40
Rot. Bonds6

About 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol

2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol (PubChem CID 130663716) has the molecular formula C6H15NOS2 and a molecular weight of 181.33 g/mol. Its IUPAC name is 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol
PubChem CID130663716
Molecular FormulaC6H15NOS2
Molecular Weight181.33 g/mol
Exact Mass181.06
IUPAC Name2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol
SMILESCSCCSCC(N)CO
InChIInChI=1S/C6H15NOS2/c1-9-2-3-10-5-6(7)4-8/h6,8H,2-5,7H2,1H3
InChIKeyVKKNPEHXIBUQPO-UHFFFAOYSA-N
XLogP0.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-methoxyethylsulfanyl)propan-1-ol
CID 64821492
2-(2-methylsulfanylethylsulfanyl)ethanol
CID 15150064
(2S,3R)-2-amino-4-methylsulfanylbutane-1,3-diol
CID 86651329
3-(2-aminopentylsulfanyl)propane-1,2-diol
CID 79671997
2-amino-3-hydroxypropanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 22104052
4-(2-aminopropylsulfanyl)butan-1-ol
CID 66217716
(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 122598637
1-hexylsulfanylbutan-2-amine
CID 66228933
2-amino-4-(3-methylbutan-2-ylsulfanyl)butan-1-ol
CID 107764744
1-propylsulfanylundecan-2-amine
CID 65129364
(2S)-2,3-dimethyl-4-methylsulfanylbutan-1-ol
CID 88583257
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 131712175

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol?
The IUPAC name of 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol (CID 130663716) is 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol?
The canonical SMILES for 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol is CSCCSCC(N)CO.
What is the InChIKey of 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol?
The InChIKey is VKKNPEHXIBUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NOS2/c1-9-2-3-10-5-6(7)4-8/h6,8H,2-5,7H2,1H3.
What are the key properties of 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol?
2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol has a molecular weight of 181.33 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methylsulfanylethylsulfanyl)propan-1-ol is sourced from PubChem (CID 130663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).