heptyl 3-hydroxythiolane-2-carboxylate

C12H22O3S — CID 18952993

IUPACheptyl 3-hydroxythiolane-2-carboxylate
SMILESCCCCCCCOC(=O)C1SCCC1O
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-8-15-12(14)11-10(13)7-9-16-11/h10-11,13H,2-9H2,1H3
InChIKeyNFPMCUWRLHKQHP-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.37
Rot. Bonds7

About heptyl 3-hydroxythiolane-2-carboxylate

heptyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952993) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is heptyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Nameheptyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952993
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Nameheptyl 3-hydroxythiolane-2-carboxylate
SMILESCCCCCCCOC(=O)C1SCCC1O
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-8-15-12(14)11-10(13)7-9-16-11/h10-11,13H,2-9H2,1H3
InChIKeyNFPMCUWRLHKQHP-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of heptyl 3-hydroxythiolane-2-carboxylate (CID 18952993) is heptyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for heptyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for heptyl 3-hydroxythiolane-2-carboxylate is CCCCCCCOC(=O)C1SCCC1O.
What is the InChIKey of heptyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is NFPMCUWRLHKQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-4-5-6-8-15-12(14)11-10(13)7-9-16-11/h10-11,13H,2-9H2,1H3.
What are the key properties of heptyl 3-hydroxythiolane-2-carboxylate?
heptyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 246.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).