ethyl 5-hydroxythiepane-4-carboxylate

C9H16O3S — CID 131301883

IUPACethyl 5-hydroxythiepane-4-carboxylate
SMILESCCOC(=O)C1CCSCCC1O
InChIInChI=1S/C9H16O3S/c1-2-12-9(11)7-3-5-13-6-4-8(7)10/h7-8,10H,2-6H2,1H3
InChIKeyDUAZPXXVUQHDTF-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.05
Rot. Bonds2

About ethyl 5-hydroxythiepane-4-carboxylate

ethyl 5-hydroxythiepane-4-carboxylate (PubChem CID 131301883) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 5-hydroxythiepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxythiepane-4-carboxylate
PubChem CID131301883
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 5-hydroxythiepane-4-carboxylate
SMILESCCOC(=O)C1CCSCCC1O
InChIInChI=1S/C9H16O3S/c1-2-12-9(11)7-3-5-13-6-4-8(7)10/h7-8,10H,2-6H2,1H3
InChIKeyDUAZPXXVUQHDTF-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-hydroxythiepane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxythiepane-4-carboxylate?
The IUPAC name of ethyl 5-hydroxythiepane-4-carboxylate (CID 131301883) is ethyl 5-hydroxythiepane-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxythiepane-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxythiepane-4-carboxylate is CCOC(=O)C1CCSCCC1O.
What is the InChIKey of ethyl 5-hydroxythiepane-4-carboxylate?
The InChIKey is DUAZPXXVUQHDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-12-9(11)7-3-5-13-6-4-8(7)10/h7-8,10H,2-6H2,1H3.
What are the key properties of ethyl 5-hydroxythiepane-4-carboxylate?
ethyl 5-hydroxythiepane-4-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxythiepane-4-carboxylate is sourced from PubChem (CID 131301883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).