1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one

C6H12O3S — CID 12622837

IUPAC1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one
SMILESCOC(SCCO)C(C)=O
InChIInChI=1S/C6H12O3S/c1-5(8)6(9-2)10-4-3-7/h6-7H,3-4H2,1-2H3
InChIKeySESCGKDQDRHMAZ-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.27
Rot. Bonds5

About 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one

1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one (PubChem CID 12622837) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one
PubChem CID12622837
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one
SMILESCOC(SCCO)C(C)=O
InChIInChI=1S/C6H12O3S/c1-5(8)6(9-2)10-4-3-7/h6-7H,3-4H2,1-2H3
InChIKeySESCGKDQDRHMAZ-UHFFFAOYSA-N
XLogP0.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2-Hydroxyethyl)thio]-2-butanone
CID 43231115
S-butyl 2-hydroxypropanethioate
CID 303544
3-Ethylsulfanyl-3-methoxybutan-2-one
CID 15473441
1-Hydroxy-3-methylsulfanylpropan-2-one
CID 20626691
S-butyl 2-hydroxyethanethioate
CID 21987749
S-propan-2-yl 2-hydroxyethanethioate
CID 57262749
1,1,1-Trifluoro-3-(2-hydroxypropylsulfanylmethoxy)propan-2-one
CID 89408750
S-ethyl thiolactate
CID 22211629
S-pyruvylmercaptoethanol
CID 129671475
S-isopropyl thiolactate
CID 129862410
S-(2-hydroxyethyl) 2-oxopropanethioate
CID 54005390
1-Methoxy-3-methylsulfanylpropan-2-one
CID 54180165

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one (CID 12622837) is 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one is COC(SCCO)C(C)=O.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one?
The InChIKey is SESCGKDQDRHMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5(8)6(9-2)10-4-3-7/h6-7H,3-4H2,1-2H3.
What are the key properties of 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one?
1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one has a molecular weight of 164.23 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfanyl)-1-methoxypropan-2-one is sourced from PubChem (CID 12622837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).