sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane

C3H6ClNaO3S2 — CID 88653754

IUPACsodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESO=S([O-])(=S)OCCCCl.[Na+]
InChIInChI=1S/C3H7ClO3S2.Na/c4-2-1-3-7-9(5,6)8;/h1-3H2,(H,5,6,8);/q;+1/p-1
InChIKeySXCUFRMOVFINJH-UHFFFAOYSA-M
MW212.65 g/mol
LogP-2.57
Rot. Bonds4

About sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane

sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 88653754) has the molecular formula C3H6ClNaO3S2 and a molecular weight of 212.65 g/mol. Its IUPAC name is sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namesodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID88653754
Molecular FormulaC3H6ClNaO3S2
Molecular Weight212.65 g/mol
Exact Mass211.93
IUPAC Namesodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESO=S([O-])(=S)OCCCCl.[Na+]
InChIInChI=1S/C3H7ClO3S2.Na/c4-2-1-3-7-9(5,6)8;/h1-3H2,(H,5,6,8);/q;+1/p-1
InChIKeySXCUFRMOVFINJH-UHFFFAOYSA-M
XLogP-2.57
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.65
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

cobalt(2+);oxido-(6-oxidosulfonothioyloxyhexoxy)-oxo-sulfanylidene-λ6-sulfane
CID 86740778
sodium oxido-oxo-(2-pentylsulfonylethoxy)-sulfanylidene-λ6-sulfane
CID 142757294
sodium 2-(6-oxidosulfonothioyloxyhexyl)isoindole-1,3-dione
CID 130234058
sodium 2-chloroethoxysulfonylmethanesulfonate
CID 90661210
sodium N-(6-oxidosulfonothioyloxyhexyl)benzamide
CID 23690128
bis(2-(4-bromophenoxy)ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane);nickel(2+)
CID 23326300
sodium N-methyl-N-(oxidosulfonothioyloxymethyl)formamide
CID 88779845
sodium octadecyl 2-oxidosulfonothioyloxyacetate
CID 101176187
potassium 4-chlorobutane-1-sulfonate
CID 88775129
sodium heptacosyl sulfate
CID 155090064
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858

Frequently Asked Questions

What is the IUPAC name of sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane (CID 88653754) is sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane is O=S([O-])(=S)OCCCCl.[Na+].
What is the InChIKey of sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is SXCUFRMOVFINJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7ClO3S2.Na/c4-2-1-3-7-9(5,6)8;/h1-3H2,(H,5,6,8);/q;+1/p-1.
What are the key properties of sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 212.65 g/mol, XLogP of -2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloropropoxy-oxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 88653754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).