O-(oxolan-2-ylmethyl) ethanethioate

C7H12O2S — CID 91101390

IUPACO-(oxolan-2-ylmethyl) ethanethioate
SMILESCC(=S)OCC1CCCO1
InChIInChI=1S/C7H12O2S/c1-6(10)9-5-7-3-2-4-8-7/h7H,2-5H2,1H3
InChIKeyYKQQOLFYRCOOIC-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.53
Rot. Bonds2

About O-(oxolan-2-ylmethyl) ethanethioate

O-(oxolan-2-ylmethyl) ethanethioate (PubChem CID 91101390) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is O-(oxolan-2-ylmethyl) ethanethioate.

Molecular Properties

Compound NameO-(oxolan-2-ylmethyl) ethanethioate
PubChem CID91101390
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC NameO-(oxolan-2-ylmethyl) ethanethioate
SMILESCC(=S)OCC1CCCO1
InChIInChI=1S/C7H12O2S/c1-6(10)9-5-7-3-2-4-8-7/h7H,2-5H2,1H3
InChIKeyYKQQOLFYRCOOIC-UHFFFAOYSA-N
XLogP1.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl ethanimidate
CID 123698253
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
2-oxo-2-(oxolan-2-ylmethoxy)acetic acid
CID 154107225
1-(oxolan-2-ylmethoxy)propan-2-one
CID 43798300
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
ethane;oxolan-2-ylmethoxythallium
CID 142985824
trimethyl(oxolan-2-ylmethoxy)silane
CID 551445
[(2S)-oxolan-2-yl]methoxymethanamine
CID 126553312
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683
methyl-oxo-(oxolan-2-ylmethoxy)phosphanium
CID 59116285

Frequently Asked Questions

What is the IUPAC name of O-(oxolan-2-ylmethyl) ethanethioate?
The IUPAC name of O-(oxolan-2-ylmethyl) ethanethioate (CID 91101390) is O-(oxolan-2-ylmethyl) ethanethioate.
What is the SMILES notation for O-(oxolan-2-ylmethyl) ethanethioate?
The canonical SMILES for O-(oxolan-2-ylmethyl) ethanethioate is CC(=S)OCC1CCCO1.
What is the InChIKey of O-(oxolan-2-ylmethyl) ethanethioate?
The InChIKey is YKQQOLFYRCOOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(10)9-5-7-3-2-4-8-7/h7H,2-5H2,1H3.
What are the key properties of O-(oxolan-2-ylmethyl) ethanethioate?
O-(oxolan-2-ylmethyl) ethanethioate has a molecular weight of 160.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(oxolan-2-ylmethyl) ethanethioate is sourced from PubChem (CID 91101390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).