2-(thian-3-yl)ethyl propanoate

C10H18O2S — CID 57264221

IUPAC2-(thian-3-yl)ethyl propanoate
SMILESCCC(=O)OCCC1CCCSC1
InChIInChI=1S/C10H18O2S/c1-2-10(11)12-6-5-9-4-3-7-13-8-9/h9H,2-8H2,1H3
InChIKeyGPBKRLOCDAQBEH-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds4

About 2-(thian-3-yl)ethyl propanoate

2-(thian-3-yl)ethyl propanoate (PubChem CID 57264221) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(thian-3-yl)ethyl propanoate.

Molecular Properties

Compound Name2-(thian-3-yl)ethyl propanoate
PubChem CID57264221
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-(thian-3-yl)ethyl propanoate
SMILESCCC(=O)OCCC1CCCSC1
InChIInChI=1S/C10H18O2S/c1-2-10(11)12-6-5-9-4-3-7-13-8-9/h9H,2-8H2,1H3
InChIKeyGPBKRLOCDAQBEH-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
CID 21049669
2-Ethylhexyl 3-[difluoro(methyl)-lambda4-sulfanyl]-2-methylpropanoate
CID 170264598
2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate
CID 3022402
2-Ethylhexyl 3-(dodecylthio)propionate
CID 3022908
Dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium
CID 6453539
3-(Thian-4-yl)propyl 2,2,2-trifluoroacetate
CID 163519225
3,3,4,4-Tetrafluoropentyl 3-(thian-4-yl)propanoate
CID 163532599
Ethyl 2-butan-2-yl-1,3-dithiane-2-carboxylate
CID 303713
Ethyl 2-(thian-4-yl)acetate
CID 11148165
[3-Methyl-3-(oxan-2-ylsulfanyl)butyl] acetate
CID 15458143
3-Methylbutyl 2-(oxan-3-ylsulfanyl)acetate
CID 18671331

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-yl)ethyl propanoate?
The IUPAC name of 2-(thian-3-yl)ethyl propanoate (CID 57264221) is 2-(thian-3-yl)ethyl propanoate.
What is the SMILES notation for 2-(thian-3-yl)ethyl propanoate?
The canonical SMILES for 2-(thian-3-yl)ethyl propanoate is CCC(=O)OCCC1CCCSC1.
What is the InChIKey of 2-(thian-3-yl)ethyl propanoate?
The InChIKey is GPBKRLOCDAQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-2-10(11)12-6-5-9-4-3-7-13-8-9/h9H,2-8H2,1H3.
What are the key properties of 2-(thian-3-yl)ethyl propanoate?
2-(thian-3-yl)ethyl propanoate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-yl)ethyl propanoate is sourced from PubChem (CID 57264221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).