O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate

C11H14O4S — CID 19756007

IUPACO-(1-phenoxyethyl) 2,3-dihydroxypropanethioate
SMILESCC(OC(=S)C(O)CO)Oc1ccccc1
InChIInChI=1S/C11H14O4S/c1-8(15-11(16)10(13)7-12)14-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3
InChIKeyDEKVEGRYKAJIMP-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.11
Rot. Bonds5

About O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate

O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate (PubChem CID 19756007) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate.

Molecular Properties

Compound NameO-(1-phenoxyethyl) 2,3-dihydroxypropanethioate
PubChem CID19756007
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC NameO-(1-phenoxyethyl) 2,3-dihydroxypropanethioate
SMILESCC(OC(=S)C(O)CO)Oc1ccccc1
InChIInChI=1S/C11H14O4S/c1-8(15-11(16)10(13)7-12)14-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3
InChIKeyDEKVEGRYKAJIMP-UHFFFAOYSA-N
XLogP1.11
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;ethane;2-phenoxypropan-1-ol
CID 145115512
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
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1-phenoxyethanol
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1-methoxyethoxybenzene
CID 18188895
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
ethyl 1-phenoxyethyl carbonate
CID 173360681
2-methyl-4-phenoxypentane-1,3,5-triol
CID 146305712
1-phenoxyethanol;trihydrate
CID 175915128
1-phenoxypropane-1,2-diol
CID 22140567
(E)-2-methyl-3-(1-phenoxyethoxy)pent-2-enoic acid
CID 66602393
3-methoxy-2-phenoxypropan-1-ol
CID 154118183
1-phenoxyethyl 2-(2,3-dihydroxypropyl)octanoate
CID 142730112

Frequently Asked Questions

What is the IUPAC name of O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate?
The IUPAC name of O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate (CID 19756007) is O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate.
What is the SMILES notation for O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate?
The canonical SMILES for O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate is CC(OC(=S)C(O)CO)Oc1ccccc1.
What is the InChIKey of O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate?
The InChIKey is DEKVEGRYKAJIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8(15-11(16)10(13)7-12)14-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3.
What are the key properties of O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate?
O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate has a molecular weight of 242.30 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-phenoxyethyl) 2,3-dihydroxypropanethioate is sourced from PubChem (CID 19756007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).