1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene

C10H16Cl2OS2 — CID 174446588

IUPAC1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene
SMILESCC(=CCSOSCC=C(C)CCl)CCl
InChIInChI=1S/C10H16Cl2OS2/c1-9(7-11)3-5-14-13-15-6-4-10(2)8-12/h3-4H,5-8H2,1-2H3
InChIKeyPPJLGIDXGGKXJZ-UHFFFAOYSA-N
MW287.28 g/mol
LogP4.67
Rot. Bonds8

About 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene

1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene (PubChem CID 174446588) has the molecular formula C10H16Cl2OS2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene.

Molecular Properties

Compound Name1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene
PubChem CID174446588
Molecular FormulaC10H16Cl2OS2
Molecular Weight287.28 g/mol
Exact Mass286.00
IUPAC Name1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene
SMILESCC(=CCSOSCC=C(C)CCl)CCl
InChIInChI=1S/C10H16Cl2OS2/c1-9(7-11)3-5-14-13-15-6-4-10(2)8-12/h3-4H,5-8H2,1-2H3
InChIKeyPPJLGIDXGGKXJZ-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 54.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-1-chloro-2,6-dimethylocta-2,6-diene
CID 13409854
(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
CID 12572206
(Z)-1-chloro-2,6-dimethylhept-2-ene
CID 59072785
(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 14852324
(E)-1-chloro-5-methoxy-3-methylpent-2-ene
CID 13181461
(E)-1,5-dichloro-4-methylpent-3-en-2-one
CID 5367734
(2Z,6Z)-1-chloro-12-methoxy-2,6,10-trimethyldodeca-2,6-diene
CID 88656729
1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
CID 21189503
4-chloro-2-methylbut-2-en-1-ol
CID 71386874

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene?
The IUPAC name of 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene (CID 174446588) is 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene.
What is the SMILES notation for 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene?
The canonical SMILES for 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene is CC(=CCSOSCC=C(C)CCl)CCl.
What is the InChIKey of 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene?
The InChIKey is PPJLGIDXGGKXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Cl2OS2/c1-9(7-11)3-5-14-13-15-6-4-10(2)8-12/h3-4H,5-8H2,1-2H3.
What are the key properties of 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene?
1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene has a molecular weight of 287.28 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyloxysulfanyl-2-methylbut-2-ene is sourced from PubChem (CID 174446588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).