methyl 4-butylthiane-4-carboxylate

C11H20O2S — CID 137386986

IUPACmethyl 4-butylthiane-4-carboxylate
SMILESCCCCC1(C(=O)OC)CCSCC1
InChIInChI=1S/C11H20O2S/c1-3-4-5-11(10(12)13-2)6-8-14-9-7-11/h3-9H2,1-2H3
InChIKeyQBPKHCZFLFMFSF-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.86
Rot. Bonds4

About methyl 4-butylthiane-4-carboxylate

methyl 4-butylthiane-4-carboxylate (PubChem CID 137386986) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is methyl 4-butylthiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-butylthiane-4-carboxylate
PubChem CID137386986
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Namemethyl 4-butylthiane-4-carboxylate
SMILESCCCCC1(C(=O)OC)CCSCC1
InChIInChI=1S/C11H20O2S/c1-3-4-5-11(10(12)13-2)6-8-14-9-7-11/h3-9H2,1-2H3
InChIKeyQBPKHCZFLFMFSF-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-butylthiane-4-carboxylate?
The IUPAC name of methyl 4-butylthiane-4-carboxylate (CID 137386986) is methyl 4-butylthiane-4-carboxylate.
What is the SMILES notation for methyl 4-butylthiane-4-carboxylate?
The canonical SMILES for methyl 4-butylthiane-4-carboxylate is CCCCC1(C(=O)OC)CCSCC1.
What is the InChIKey of methyl 4-butylthiane-4-carboxylate?
The InChIKey is QBPKHCZFLFMFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-4-5-11(10(12)13-2)6-8-14-9-7-11/h3-9H2,1-2H3.
What are the key properties of methyl 4-butylthiane-4-carboxylate?
methyl 4-butylthiane-4-carboxylate has a molecular weight of 216.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butylthiane-4-carboxylate is sourced from PubChem (CID 137386986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).