4-(3,3-dichloroprop-2-enylsulfanyl)oxane

C8H12Cl2OS — CID 126835862

IUPAC4-(3,3-dichloroprop-2-enylsulfanyl)oxane
SMILESClC(Cl)=CCSC1CCOCC1
InChIInChI=1S/C8H12Cl2OS/c9-8(10)3-6-12-7-1-4-11-5-2-7/h3,7H,1-2,4-6H2
InChIKeyKOOAXYNNPBCJFN-UHFFFAOYSA-N
MW227.16 g/mol
LogP3.22
Rot. Bonds3

About 4-(3,3-dichloroprop-2-enylsulfanyl)oxane

4-(3,3-dichloroprop-2-enylsulfanyl)oxane (PubChem CID 126835862) has the molecular formula C8H12Cl2OS and a molecular weight of 227.16 g/mol. Its IUPAC name is 4-(3,3-dichloroprop-2-enylsulfanyl)oxane.

Molecular Properties

Compound Name4-(3,3-dichloroprop-2-enylsulfanyl)oxane
PubChem CID126835862
Molecular FormulaC8H12Cl2OS
Molecular Weight227.16 g/mol
Exact Mass226.00
IUPAC Name4-(3,3-dichloroprop-2-enylsulfanyl)oxane
SMILESClC(Cl)=CCSC1CCOCC1
InChIInChI=1S/C8H12Cl2OS/c9-8(10)3-6-12-7-1-4-11-5-2-7/h3,7H,1-2,4-6H2
InChIKeyKOOAXYNNPBCJFN-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dichloroprop-2-enylsulfanyl)oxane?
The IUPAC name of 4-(3,3-dichloroprop-2-enylsulfanyl)oxane (CID 126835862) is 4-(3,3-dichloroprop-2-enylsulfanyl)oxane.
What is the SMILES notation for 4-(3,3-dichloroprop-2-enylsulfanyl)oxane?
The canonical SMILES for 4-(3,3-dichloroprop-2-enylsulfanyl)oxane is ClC(Cl)=CCSC1CCOCC1.
What is the InChIKey of 4-(3,3-dichloroprop-2-enylsulfanyl)oxane?
The InChIKey is KOOAXYNNPBCJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2OS/c9-8(10)3-6-12-7-1-4-11-5-2-7/h3,7H,1-2,4-6H2.
What are the key properties of 4-(3,3-dichloroprop-2-enylsulfanyl)oxane?
4-(3,3-dichloroprop-2-enylsulfanyl)oxane has a molecular weight of 227.16 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dichloroprop-2-enylsulfanyl)oxane is sourced from PubChem (CID 126835862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).