ethane;S-(2-methoxybutyl) carbamothioate

C8H19NO2S — CID 144757844

IUPACethane;S-(2-methoxybutyl) carbamothioate
SMILESCC.CCC(CSC(N)=O)OC
InChIInChI=1S/C6H13NO2S.C2H6/c1-3-5(9-2)4-10-6(7)8;1-2/h5H,3-4H2,1-2H3,(H2,7,8);1-2H3
InChIKeyHVBQOFXDWHKOFY-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.25
Rot. Bonds4

About ethane;S-(2-methoxybutyl) carbamothioate

ethane;S-(2-methoxybutyl) carbamothioate (PubChem CID 144757844) has the molecular formula C8H19NO2S and a molecular weight of 193.31 g/mol. Its IUPAC name is ethane;S-(2-methoxybutyl) carbamothioate.

Molecular Properties

Compound Nameethane;S-(2-methoxybutyl) carbamothioate
PubChem CID144757844
Molecular FormulaC8H19NO2S
Molecular Weight193.31 g/mol
Exact Mass193.11
IUPAC Nameethane;S-(2-methoxybutyl) carbamothioate
SMILESCC.CCC(CSC(N)=O)OC
InChIInChI=1S/C6H13NO2S.C2H6/c1-3-5(9-2)4-10-6(7)8;1-2/h5H,3-4H2,1-2H3,(H2,7,8);1-2H3
InChIKeyHVBQOFXDWHKOFY-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-oxohexanoic acid
CID 87467117
ethane;2-methoxybutan-1-ol
CID 174440725
S-ethyl carbamothioate
CID 12673087
4-methoxyhexan-2-one;3-methoxypentanoic acid
CID 157200389
1-methyliodanuidylbutan-2-yl carbamate
CID 163440601
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
CID 27159
(2S)-2-methoxybutan-1-amine
CID 42427147
N-ethyl-N-(2-methoxybutyl)acetamide
CID 145441257
(E)-5-methoxy-2-methylhept-2-enoic acid
CID 87143221
2-(1-aminoethenoxy)butyl acetate
CID 155476747
5-methoxy-2-methylideneheptanoic acid
CID 23448523
copper bis(2-methoxybutan-1-olate)
CID 88518722

Frequently Asked Questions

What is the IUPAC name of ethane;S-(2-methoxybutyl) carbamothioate?
The IUPAC name of ethane;S-(2-methoxybutyl) carbamothioate (CID 144757844) is ethane;S-(2-methoxybutyl) carbamothioate.
What is the SMILES notation for ethane;S-(2-methoxybutyl) carbamothioate?
The canonical SMILES for ethane;S-(2-methoxybutyl) carbamothioate is CC.CCC(CSC(N)=O)OC.
What is the InChIKey of ethane;S-(2-methoxybutyl) carbamothioate?
The InChIKey is HVBQOFXDWHKOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S.C2H6/c1-3-5(9-2)4-10-6(7)8;1-2/h5H,3-4H2,1-2H3,(H2,7,8);1-2H3.
What are the key properties of ethane;S-(2-methoxybutyl) carbamothioate?
ethane;S-(2-methoxybutyl) carbamothioate has a molecular weight of 193.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-(2-methoxybutyl) carbamothioate is sourced from PubChem (CID 144757844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).