oxan-2-ylmethyl 4-thiophen-2-ylbutanoate

C14H20O3S — CID 78790137

IUPACoxan-2-ylmethyl 4-thiophen-2-ylbutanoate
SMILESO=C(CCCc1cccs1)OCC1CCCCO1
InChIInChI=1S/C14H20O3S/c15-14(8-3-6-13-7-4-10-18-13)17-11-12-5-1-2-9-16-12/h4,7,10,12H,1-3,5-6,8-9,11H2
InChIKeySAPPTCVCCIOIBM-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.18
Rot. Bonds6

About oxan-2-ylmethyl 4-thiophen-2-ylbutanoate

oxan-2-ylmethyl 4-thiophen-2-ylbutanoate (PubChem CID 78790137) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is oxan-2-ylmethyl 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 4-thiophen-2-ylbutanoate
PubChem CID78790137
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Nameoxan-2-ylmethyl 4-thiophen-2-ylbutanoate
SMILESO=C(CCCc1cccs1)OCC1CCCCO1
InChIInChI=1S/C14H20O3S/c15-14(8-3-6-13-7-4-10-18-13)17-11-12-5-1-2-9-16-12/h4,7,10,12H,1-3,5-6,8-9,11H2
InChIKeySAPPTCVCCIOIBM-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxan-2-ylmethyl 4-phenoxybutanoate
CID 78788814
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
methyl 3-[[(2R)-oxolan-2-yl]methyl-(4-thiophen-2-ylbutanoyl)amino]propanoate
CID 95627935
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
oxan-2-ylmethyl 3-phenylsulfanylpropanoate
CID 78788879
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)urea
CID 95581392
N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylpropanamide
CID 93174433
1-cyclopentyl-5-thiophen-2-ylpentan-2-one
CID 105092183
1-[2-(oxan-2-ylmethoxy)phenyl]-3-(2-thiophen-2-ylethyl)urea
CID 60572958
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 4-thiophen-2-ylbutanoate?
The IUPAC name of oxan-2-ylmethyl 4-thiophen-2-ylbutanoate (CID 78790137) is oxan-2-ylmethyl 4-thiophen-2-ylbutanoate.
What is the SMILES notation for oxan-2-ylmethyl 4-thiophen-2-ylbutanoate?
The canonical SMILES for oxan-2-ylmethyl 4-thiophen-2-ylbutanoate is O=C(CCCc1cccs1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 4-thiophen-2-ylbutanoate?
The InChIKey is SAPPTCVCCIOIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c15-14(8-3-6-13-7-4-10-18-13)17-11-12-5-1-2-9-16-12/h4,7,10,12H,1-3,5-6,8-9,11H2.
What are the key properties of oxan-2-ylmethyl 4-thiophen-2-ylbutanoate?
oxan-2-ylmethyl 4-thiophen-2-ylbutanoate has a molecular weight of 268.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 78790137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).