2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene

C11H20Cl2S — CID 134267892

IUPAC2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene
SMILESCCCCCS1(C)C(CCl)=CCC1Cl
InChIInChI=1S/C11H20Cl2S/c1-3-4-5-8-14(2)10(9-12)6-7-11(14)13/h6,11H,3-5,7-9H2,1-2H3
InChIKeyNGXCDCKAPGCIBV-UHFFFAOYSA-N
MW255.25 g/mol
LogP4.70
Rot. Bonds5

About 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene

2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene (PubChem CID 134267892) has the molecular formula C11H20Cl2S and a molecular weight of 255.25 g/mol. Its IUPAC name is 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene
PubChem CID134267892
Molecular FormulaC11H20Cl2S
Molecular Weight255.25 g/mol
Exact Mass254.07
IUPAC Name2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene
SMILESCCCCCS1(C)C(CCl)=CCC1Cl
InChIInChI=1S/C11H20Cl2S/c1-3-4-5-8-14(2)10(9-12)6-7-11(14)13/h6,11H,3-5,7-9H2,1-2H3
InChIKeyNGXCDCKAPGCIBV-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene?
The IUPAC name of 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene (CID 134267892) is 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene.
What is the SMILES notation for 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene?
The canonical SMILES for 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene is CCCCCS1(C)C(CCl)=CCC1Cl.
What is the InChIKey of 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene?
The InChIKey is NGXCDCKAPGCIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2S/c1-3-4-5-8-14(2)10(9-12)6-7-11(14)13/h6,11H,3-5,7-9H2,1-2H3.
What are the key properties of 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene?
2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene has a molecular weight of 255.25 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(chloromethyl)-1-methyl-1-pentyl-2,3-dihydrothiophene is sourced from PubChem (CID 134267892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).