(5-hexylthiophen-2-yl) carbonochloridate

C11H15ClO2S — CID 175435887

IUPAC(5-hexylthiophen-2-yl) carbonochloridate
SMILESCCCCCCc1ccc(OC(=O)Cl)s1
InChIInChI=1S/C11H15ClO2S/c1-2-3-4-5-6-9-7-8-10(15-9)14-11(12)13/h7-8H,2-6H2,1H3
InChIKeyJKJFDMBYHFCARF-UHFFFAOYSA-N
MW246.76 g/mol
LogP4.61
Rot. Bonds6

About (5-hexylthiophen-2-yl) carbonochloridate

(5-hexylthiophen-2-yl) carbonochloridate (PubChem CID 175435887) has the molecular formula C11H15ClO2S and a molecular weight of 246.76 g/mol. Its IUPAC name is (5-hexylthiophen-2-yl) carbonochloridate.

Molecular Properties

Compound Name(5-hexylthiophen-2-yl) carbonochloridate
PubChem CID175435887
Molecular FormulaC11H15ClO2S
Molecular Weight246.76 g/mol
Exact Mass246.05
IUPAC Name(5-hexylthiophen-2-yl) carbonochloridate
SMILESCCCCCCc1ccc(OC(=O)Cl)s1
InChIInChI=1S/C11H15ClO2S/c1-2-3-4-5-6-9-7-8-10(15-9)14-11(12)13/h7-8H,2-6H2,1H3
InChIKeyJKJFDMBYHFCARF-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hexylthiophen-2-yl) carbonochloridate?
The IUPAC name of (5-hexylthiophen-2-yl) carbonochloridate (CID 175435887) is (5-hexylthiophen-2-yl) carbonochloridate.
What is the SMILES notation for (5-hexylthiophen-2-yl) carbonochloridate?
The canonical SMILES for (5-hexylthiophen-2-yl) carbonochloridate is CCCCCCc1ccc(OC(=O)Cl)s1.
What is the InChIKey of (5-hexylthiophen-2-yl) carbonochloridate?
The InChIKey is JKJFDMBYHFCARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO2S/c1-2-3-4-5-6-9-7-8-10(15-9)14-11(12)13/h7-8H,2-6H2,1H3.
What are the key properties of (5-hexylthiophen-2-yl) carbonochloridate?
(5-hexylthiophen-2-yl) carbonochloridate has a molecular weight of 246.76 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexylthiophen-2-yl) carbonochloridate is sourced from PubChem (CID 175435887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).