thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate

C13H14O4S2 — CID 59476020

IUPACthiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate
SMILESO=C(CC(O)OCc1ccsc1)OCc1ccsc1
InChIInChI=1S/C13H14O4S2/c14-12(16-6-10-1-3-18-8-10)5-13(15)17-7-11-2-4-19-9-11/h1-4,8-9,12,14H,5-7H2
InChIKeyLMHAWGUFLUEOGP-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.78
Rot. Bonds7

About thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate

thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate (PubChem CID 59476020) has the molecular formula C13H14O4S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate
PubChem CID59476020
Molecular FormulaC13H14O4S2
Molecular Weight298.38 g/mol
Exact Mass298.03
IUPAC Namethiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate
SMILESO=C(CC(O)OCc1ccsc1)OCc1ccsc1
InChIInChI=1S/C13H14O4S2/c14-12(16-6-10-1-3-18-8-10)5-13(15)17-7-11-2-4-19-9-11/h1-4,8-9,12,14H,5-7H2
InChIKeyLMHAWGUFLUEOGP-UHFFFAOYSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

thiophen-3-ylmethyl 2-trichlorosilylacetate
CID 159750990
3-(propan-2-yloxymethyl)thiophene
CID 146745191
thiophen-3-ylmethyl N-phenylcarbamate
CID 174477055
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372
3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
CID 116594135
3-amino-4-thiophen-3-ylbutanoic acid;hydrochloride
CID 53397987
4-amino-1-thiophen-3-ylheptan-2-one
CID 116607941
[(2S)-2-methylbutyl] 2-thiophen-3-ylacetate
CID 101245181
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
dibenzyl 3-hydroxypentanedioate
CID 23067924
4-amino-1-thiophen-3-ylheptan-3-ol
CID 83927744
4-amino-5-methyl-1-thiophen-3-ylhexan-2-one
CID 116606372

Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate?
The IUPAC name of thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate (CID 59476020) is thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate.
What is the SMILES notation for thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate?
The canonical SMILES for thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate is O=C(CC(O)OCc1ccsc1)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate?
The InChIKey is LMHAWGUFLUEOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S2/c14-12(16-6-10-1-3-18-8-10)5-13(15)17-7-11-2-4-19-9-11/h1-4,8-9,12,14H,5-7H2.
What are the key properties of thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate?
thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate has a molecular weight of 298.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 3-hydroxy-3-(thiophen-3-ylmethoxy)propanoate is sourced from PubChem (CID 59476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).