methyl 2-(4-iodobutyl)thiane-2-carboxylate

C11H19IO2S — CID 134896617

IUPACmethyl 2-(4-iodobutyl)thiane-2-carboxylate
SMILESCOC(=O)C1(CCCCI)CCCCS1
InChIInChI=1S/C11H19IO2S/c1-14-10(13)11(6-2-4-8-12)7-3-5-9-15-11/h2-9H2,1H3
InChIKeyRWLKRPCBRXOUAI-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.42
Rot. Bonds5

About methyl 2-(4-iodobutyl)thiane-2-carboxylate

methyl 2-(4-iodobutyl)thiane-2-carboxylate (PubChem CID 134896617) has the molecular formula C11H19IO2S and a molecular weight of 342.24 g/mol. Its IUPAC name is methyl 2-(4-iodobutyl)thiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-iodobutyl)thiane-2-carboxylate
PubChem CID134896617
Molecular FormulaC11H19IO2S
Molecular Weight342.24 g/mol
Exact Mass342.02
IUPAC Namemethyl 2-(4-iodobutyl)thiane-2-carboxylate
SMILESCOC(=O)C1(CCCCI)CCCCS1
InChIInChI=1S/C11H19IO2S/c1-14-10(13)11(6-2-4-8-12)7-3-5-9-15-11/h2-9H2,1H3
InChIKeyRWLKRPCBRXOUAI-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl thiecane-6-carboxylate
CID 15636157
Methyl 5-iodo-1,2,3,4,6,7,8,9-octahydrothiopyrano[1,2-a]thiopyran-9a-carboxylate
CID 129697450
Methyl 1,2,3,4,6,7,8,9-octahydrothiopyrano[1,2-a]thiopyran-5-ium-9a-carboxylate iodide
CID 176443667
Methyl 1,2,3,4,6,7,8,9-octahydrothiopyrano[1,2-a]thiopyran-5-ium-9a-carboxylate
CID 176443668
Ethyl 3-(4-thianyl)propionate
CID 20143673
methyl 3-[(3R)-thian-3-yl]propanoate
CID 91174281
Ethyl 2-(thian-3-yl)acetate
CID 118544529
Methyl 4-(3-iodopropyl)thiane-4-carboxylate
CID 137373734
Methyl 4-butylthiane-4-carboxylate
CID 137386986
Methyl 2-(3-methylcyclohexyl)sulfanylhexanoate
CID 112695314
Methyl 2-(thian-3-yl)acetate
CID 165463048

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-iodobutyl)thiane-2-carboxylate?
The IUPAC name of methyl 2-(4-iodobutyl)thiane-2-carboxylate (CID 134896617) is methyl 2-(4-iodobutyl)thiane-2-carboxylate.
What is the SMILES notation for methyl 2-(4-iodobutyl)thiane-2-carboxylate?
The canonical SMILES for methyl 2-(4-iodobutyl)thiane-2-carboxylate is COC(=O)C1(CCCCI)CCCCS1.
What is the InChIKey of methyl 2-(4-iodobutyl)thiane-2-carboxylate?
The InChIKey is RWLKRPCBRXOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO2S/c1-14-10(13)11(6-2-4-8-12)7-3-5-9-15-11/h2-9H2,1H3.
What are the key properties of methyl 2-(4-iodobutyl)thiane-2-carboxylate?
methyl 2-(4-iodobutyl)thiane-2-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-iodobutyl)thiane-2-carboxylate is sourced from PubChem (CID 134896617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).