methanethiol;3-methylpyrrolidine;dihydrate

C6H19NO2S — CID 169181440

IUPACmethanethiol;3-methylpyrrolidine;dihydrate
SMILESCC1CCNC1.CS.O.O
InChIInChI=1S/C5H11N.CH4S.2H2O/c1-5-2-3-6-4-5;1-2;;/h5-6H,2-4H2,1H3;2H,1H3;2*1H2
InChIKeySUVPISMAGXOBON-UHFFFAOYSA-N
MW169.29 g/mol
LogP-0.49
Rot. Bonds

About methanethiol;3-methylpyrrolidine;dihydrate

methanethiol;3-methylpyrrolidine;dihydrate (PubChem CID 169181440) has the molecular formula C6H19NO2S and a molecular weight of 169.29 g/mol. Its IUPAC name is methanethiol;3-methylpyrrolidine;dihydrate.

Molecular Properties

Compound Namemethanethiol;3-methylpyrrolidine;dihydrate
PubChem CID169181440
Molecular FormulaC6H19NO2S
Molecular Weight169.29 g/mol
Exact Mass169.11
IUPAC Namemethanethiol;3-methylpyrrolidine;dihydrate
SMILESCC1CCNC1.CS.O.O
InChIInChI=1S/C5H11N.CH4S.2H2O/c1-5-2-3-6-4-5;1-2;;/h5-6H,2-4H2,1H3;2H,1H3;2*1H2
InChIKeySUVPISMAGXOBON-UHFFFAOYSA-N
XLogP-0.49
TPSA75.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methylpyrrolidine;phosphinous acid
CID 142914115
ethane;methanol;3-methylpyrrolidine
CID 143573656
1,4-dimethylpiperidine;ethane;methanethiol;3-methylpyrrolidine
CID 143539499
formamide;3-methylpyrrolidine
CID 143474557
ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate
CID 145463326
ethane;3-methylpiperidine;hydrate
CID 142361877
ethane;(3S)-3-methylpiperidine
CID 144634573
3-methylazepane
CID 14291801
methanamine;3-methylpiperidine
CID 178081150
cyclopentane;4-methylpiperidine
CID 143138909
ethene;4-methylpiperidine
CID 143316942
3-methylpyrrolidine;2,2,2-trifluoro-N-methylacetamide
CID 144537745

Frequently Asked Questions

What is the IUPAC name of methanethiol;3-methylpyrrolidine;dihydrate?
The IUPAC name of methanethiol;3-methylpyrrolidine;dihydrate (CID 169181440) is methanethiol;3-methylpyrrolidine;dihydrate.
What is the SMILES notation for methanethiol;3-methylpyrrolidine;dihydrate?
The canonical SMILES for methanethiol;3-methylpyrrolidine;dihydrate is CC1CCNC1.CS.O.O.
What is the InChIKey of methanethiol;3-methylpyrrolidine;dihydrate?
The InChIKey is SUVPISMAGXOBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.CH4S.2H2O/c1-5-2-3-6-4-5;1-2;;/h5-6H,2-4H2,1H3;2H,1H3;2*1H2.
What are the key properties of methanethiol;3-methylpyrrolidine;dihydrate?
methanethiol;3-methylpyrrolidine;dihydrate has a molecular weight of 169.29 g/mol, XLogP of -0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;3-methylpyrrolidine;dihydrate is sourced from PubChem (CID 169181440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).