4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane

C10H12Cl2OS — CID 130534591

IUPAC4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane
SMILESClc1ccsc1CC1COCCC1Cl
InChIInChI=1S/C10H12Cl2OS/c11-8-1-3-13-6-7(8)5-10-9(12)2-4-14-10/h2,4,7-8H,1,3,5-6H2
InChIKeyIVSKIFNGICOBEE-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.59
Rot. Bonds2

About 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane

4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane (PubChem CID 130534591) has the molecular formula C10H12Cl2OS and a molecular weight of 251.18 g/mol. Its IUPAC name is 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane.

Molecular Properties

Compound Name4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane
PubChem CID130534591
Molecular FormulaC10H12Cl2OS
Molecular Weight251.18 g/mol
Exact Mass250.00
IUPAC Name4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane
SMILESClc1ccsc1CC1COCCC1Cl
InChIInChI=1S/C10H12Cl2OS/c11-8-1-3-13-6-7(8)5-10-9(12)2-4-14-10/h2,4,7-8H,1,3,5-6H2
InChIKeyIVSKIFNGICOBEE-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane?
The IUPAC name of 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane (CID 130534591) is 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane.
What is the SMILES notation for 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane?
The canonical SMILES for 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane is Clc1ccsc1CC1COCCC1Cl.
What is the InChIKey of 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane?
The InChIKey is IVSKIFNGICOBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2OS/c11-8-1-3-13-6-7(8)5-10-9(12)2-4-14-10/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane?
4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane has a molecular weight of 251.18 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3-chlorothiophen-2-yl)methyl]oxane is sourced from PubChem (CID 130534591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).