methyl 4-(3-iodopropyl)thiane-4-carboxylate

C10H17IO2S — CID 137373734

IUPACmethyl 4-(3-iodopropyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CCCI)CCSCC1
InChIInChI=1S/C10H17IO2S/c1-13-9(12)10(3-2-6-11)4-7-14-8-5-10/h2-8H2,1H3
InChIKeyXFQXPTWRXPRJKJ-UHFFFAOYSA-N
MW328.22 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-(3-iodopropyl)thiane-4-carboxylate

methyl 4-(3-iodopropyl)thiane-4-carboxylate (PubChem CID 137373734) has the molecular formula C10H17IO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is methyl 4-(3-iodopropyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-iodopropyl)thiane-4-carboxylate
PubChem CID137373734
Molecular FormulaC10H17IO2S
Molecular Weight328.22 g/mol
Exact Mass328.00
IUPAC Namemethyl 4-(3-iodopropyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CCCI)CCSCC1
InChIInChI=1S/C10H17IO2S/c1-13-9(12)10(3-2-6-11)4-7-14-8-5-10/h2-8H2,1H3
InChIKeyXFQXPTWRXPRJKJ-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-iodopropyl)thiane-4-carboxylate?
The IUPAC name of methyl 4-(3-iodopropyl)thiane-4-carboxylate (CID 137373734) is methyl 4-(3-iodopropyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 4-(3-iodopropyl)thiane-4-carboxylate?
The canonical SMILES for methyl 4-(3-iodopropyl)thiane-4-carboxylate is COC(=O)C1(CCCI)CCSCC1.
What is the InChIKey of methyl 4-(3-iodopropyl)thiane-4-carboxylate?
The InChIKey is XFQXPTWRXPRJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO2S/c1-13-9(12)10(3-2-6-11)4-7-14-8-5-10/h2-8H2,1H3.
What are the key properties of methyl 4-(3-iodopropyl)thiane-4-carboxylate?
methyl 4-(3-iodopropyl)thiane-4-carboxylate has a molecular weight of 328.22 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-iodopropyl)thiane-4-carboxylate is sourced from PubChem (CID 137373734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).