S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate

C6H8Cl2O2S2 — CID 156907895

IUPACS-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate
SMILESO=C(Cl)SCCCCSC(=O)Cl
InChIInChI=1S/C6H8Cl2O2S2/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2
InChIKeyKFOFFKBAISVKAQ-UHFFFAOYSA-N
MW247.17 g/mol
LogP3.95
Rot. Bonds5

About S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate

S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate (PubChem CID 156907895) has the molecular formula C6H8Cl2O2S2 and a molecular weight of 247.17 g/mol. Its IUPAC name is S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate.

Molecular Properties

Compound NameS-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate
PubChem CID156907895
Molecular FormulaC6H8Cl2O2S2
Molecular Weight247.17 g/mol
Exact Mass245.93
IUPAC NameS-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate
SMILESO=C(Cl)SCCCCSC(=O)Cl
InChIInChI=1S/C6H8Cl2O2S2/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2
InChIKeyKFOFFKBAISVKAQ-UHFFFAOYSA-N
XLogP3.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(12-chloro-12-oxododecyl) ethanethioate
CID 71416924
S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
S-(5,5,5-trichloropentyl) 2,2,2-trichloroethanethioate
CID 71387453
S-(4-chlorosulfonylbutyl) ethanethioate
CID 55279687
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane
CID 13181015
S-(4-chlorobutyl) N,N-di(propan-2-yl)carbamothioate
CID 88699435
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
S-[(4-chlorophenyl)methyl] chloromethanethioate
CID 57244633
S-(7-oxoheptyl) ethanethioate
CID 10631482
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700

Frequently Asked Questions

What is the IUPAC name of S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate?
The IUPAC name of S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate (CID 156907895) is S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate.
What is the SMILES notation for S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate?
The canonical SMILES for S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate is O=C(Cl)SCCCCSC(=O)Cl.
What is the InChIKey of S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate?
The InChIKey is KFOFFKBAISVKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Cl2O2S2/c7-5(9)11-3-1-2-4-12-6(8)10/h1-4H2.
What are the key properties of S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate?
S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate has a molecular weight of 247.17 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-carbonochloridoylsulfanylbutyl) chloromethanethioate is sourced from PubChem (CID 156907895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).