1-chloro-3-(2-propylsulfonylethylsulfanyl)propane

C8H17ClO2S2 — CID 106736039

IUPAC1-chloro-3-(2-propylsulfonylethylsulfanyl)propane
SMILESCCCS(=O)(=O)CCSCCCCl
InChIInChI=1S/C8H17ClO2S2/c1-2-7-13(10,11)8-6-12-5-3-4-9/h2-8H2,1H3
InChIKeyXCHQBLOHTUVQRQ-UHFFFAOYSA-N
MW244.81 g/mol
LogP2.17
Rot. Bonds8

About 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane

1-chloro-3-(2-propylsulfonylethylsulfanyl)propane (PubChem CID 106736039) has the molecular formula C8H17ClO2S2 and a molecular weight of 244.81 g/mol. Its IUPAC name is 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane.

Molecular Properties

Compound Name1-chloro-3-(2-propylsulfonylethylsulfanyl)propane
PubChem CID106736039
Molecular FormulaC8H17ClO2S2
Molecular Weight244.81 g/mol
Exact Mass244.04
IUPAC Name1-chloro-3-(2-propylsulfonylethylsulfanyl)propane
SMILESCCCS(=O)(=O)CCSCCCCl
InChIInChI=1S/C8H17ClO2S2/c1-2-7-13(10,11)8-6-12-5-3-4-9/h2-8H2,1H3
InChIKeyXCHQBLOHTUVQRQ-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propylsulfonylpropane
CID 11709
2-(2-butylsulfonylethylsulfanyl)ethanol
CID 45490127
3-chloro-N-propan-2-yl-N-(2-propylsulfonylethyl)propan-1-amine
CID 106730857
3-[2-(2-propylsulfonylethylamino)ethylsulfanyl]propan-1-ol
CID 106310342
1-(2-chloroethylsulfanyl)octane
CID 12743198
1-chloro-12-(12-chlorododecylsulfanyl)dodecane
CID 89154844
(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277
N-(2-chloroethyl)-2-propylsulfonylethanamine
CID 106730959
1-chlorooctane;sulfuryl dichloride
CID 174404842
N-(2-chloroethyl)-N-(2-propylsulfonylethyl)propan-2-amine
CID 106730904
1-octylsulfonylnonane
CID 19089492
6-methylsulfanyl-N-(2-propylsulfonylethyl)hexan-1-amine
CID 114125695

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane?
The IUPAC name of 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane (CID 106736039) is 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane.
What is the SMILES notation for 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane?
The canonical SMILES for 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane is CCCS(=O)(=O)CCSCCCCl.
What is the InChIKey of 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane?
The InChIKey is XCHQBLOHTUVQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClO2S2/c1-2-7-13(10,11)8-6-12-5-3-4-9/h2-8H2,1H3.
What are the key properties of 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane?
1-chloro-3-(2-propylsulfonylethylsulfanyl)propane has a molecular weight of 244.81 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-propylsulfonylethylsulfanyl)propane is sourced from PubChem (CID 106736039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).