methyl thiecane-6-carboxylate

C11H20O2S — CID 15636157

IUPACmethyl thiecane-6-carboxylate
SMILESCOC(=O)C1CCCCSCCCC1
InChIInChI=1S/C11H20O2S/c1-13-11(12)10-6-2-4-8-14-9-5-3-7-10/h10H,2-9H2,1H3
InChIKeyIOXHFAUKBUSQFQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds1

About methyl thiecane-6-carboxylate

methyl thiecane-6-carboxylate (PubChem CID 15636157) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl thiecane-6-carboxylate.

Molecular Properties

Compound Namemethyl thiecane-6-carboxylate
PubChem CID15636157
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl thiecane-6-carboxylate
SMILESCOC(=O)C1CCCCSCCCC1
InChIInChI=1S/C11H20O2S/c1-13-11(12)10-6-2-4-8-14-9-5-3-7-10/h10H,2-9H2,1H3
InChIKeyIOXHFAUKBUSQFQ-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 176443668
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Frequently Asked Questions

What is the IUPAC name of methyl thiecane-6-carboxylate?
The IUPAC name of methyl thiecane-6-carboxylate (CID 15636157) is methyl thiecane-6-carboxylate.
What is the SMILES notation for methyl thiecane-6-carboxylate?
The canonical SMILES for methyl thiecane-6-carboxylate is COC(=O)C1CCCCSCCCC1.
What is the InChIKey of methyl thiecane-6-carboxylate?
The InChIKey is IOXHFAUKBUSQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-13-11(12)10-6-2-4-8-14-9-5-3-7-10/h10H,2-9H2,1H3.
What are the key properties of methyl thiecane-6-carboxylate?
methyl thiecane-6-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiecane-6-carboxylate is sourced from PubChem (CID 15636157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).