2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane

C6H19NO2S — CID 145190767

IUPAC2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane
SMILESCC.CNCCS(C)(O)O
InChIInChI=1S/C4H13NO2S.C2H6/c1-5-3-4-8(2,6)7;1-2/h5-7H,3-4H2,1-2H3;1-2H3
InChIKeyNCDWCDCCRPCHLE-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.61
Rot. Bonds3

About 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane

2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane (PubChem CID 145190767) has the molecular formula C6H19NO2S and a molecular weight of 169.29 g/mol. Its IUPAC name is 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane.

Molecular Properties

Compound Name2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane
PubChem CID145190767
Molecular FormulaC6H19NO2S
Molecular Weight169.29 g/mol
Exact Mass169.11
IUPAC Name2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane
SMILESCC.CNCCS(C)(O)O
InChIInChI=1S/C4H13NO2S.C2H6/c1-5-3-4-8(2,6)7;1-2/h5-7H,3-4H2,1-2H3;1-2H3
InChIKeyNCDWCDCCRPCHLE-UHFFFAOYSA-N
XLogP1.61
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane?
The IUPAC name of 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane (CID 145190767) is 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane.
What is the SMILES notation for 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane?
The canonical SMILES for 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane is CC.CNCCS(C)(O)O.
What is the InChIKey of 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane?
The InChIKey is NCDWCDCCRPCHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13NO2S.C2H6/c1-5-3-4-8(2,6)7;1-2/h5-7H,3-4H2,1-2H3;1-2H3.
What are the key properties of 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane?
2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane has a molecular weight of 169.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dihydroxy(methyl)-λ4-sulfanyl]-N-methylethanamine;ethane is sourced from PubChem (CID 145190767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).