4-(3-chloropropylsulfanyl)oxane

C8H15ClOS — CID 62996051

IUPAC4-(3-chloropropylsulfanyl)oxane
SMILESClCCCSC1CCOCC1
InChIInChI=1S/C8H15ClOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7H2
InChIKeyDKUYBAGYHGMFPF-UHFFFAOYSA-N
MW194.73 g/mol
LogP2.53
Rot. Bonds4

About 4-(3-chloropropylsulfanyl)oxane

4-(3-chloropropylsulfanyl)oxane (PubChem CID 62996051) has the molecular formula C8H15ClOS and a molecular weight of 194.73 g/mol. Its IUPAC name is 4-(3-chloropropylsulfanyl)oxane.

Molecular Properties

Compound Name4-(3-chloropropylsulfanyl)oxane
PubChem CID62996051
Molecular FormulaC8H15ClOS
Molecular Weight194.73 g/mol
Exact Mass194.05
IUPAC Name4-(3-chloropropylsulfanyl)oxane
SMILESClCCCSC1CCOCC1
InChIInChI=1S/C8H15ClOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7H2
InChIKeyDKUYBAGYHGMFPF-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.73
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(3-chloropropylsulfanyl)oxane?
The IUPAC name of 4-(3-chloropropylsulfanyl)oxane (CID 62996051) is 4-(3-chloropropylsulfanyl)oxane.
What is the SMILES notation for 4-(3-chloropropylsulfanyl)oxane?
The canonical SMILES for 4-(3-chloropropylsulfanyl)oxane is ClCCCSC1CCOCC1.
What is the InChIKey of 4-(3-chloropropylsulfanyl)oxane?
The InChIKey is DKUYBAGYHGMFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClOS/c9-4-1-7-11-8-2-5-10-6-3-8/h8H,1-7H2.
What are the key properties of 4-(3-chloropropylsulfanyl)oxane?
4-(3-chloropropylsulfanyl)oxane has a molecular weight of 194.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfanyl)oxane is sourced from PubChem (CID 62996051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).