4-prop-2-enylsulfinylsulfanylbut-1-ene

C7H12OS2 — CID 59060499

IUPAC4-prop-2-enylsulfinylsulfanylbut-1-ene
SMILESC=CCCSS(=O)CC=C
InChIInChI=1S/C7H12OS2/c1-3-5-6-9-10(8)7-4-2/h3-4H,1-2,5-7H2
InChIKeyZJBQSOJEWIAOQZ-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.15
Rot. Bonds6

About 4-prop-2-enylsulfinylsulfanylbut-1-ene

4-prop-2-enylsulfinylsulfanylbut-1-ene (PubChem CID 59060499) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 4-prop-2-enylsulfinylsulfanylbut-1-ene.

Molecular Properties

Compound Name4-prop-2-enylsulfinylsulfanylbut-1-ene
PubChem CID59060499
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name4-prop-2-enylsulfinylsulfanylbut-1-ene
SMILESC=CCCSS(=O)CC=C
InChIInChI=1S/C7H12OS2/c1-3-5-6-9-10(8)7-4-2/h3-4H,1-2,5-7H2
InChIKeyZJBQSOJEWIAOQZ-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allicin
CID 65036
S-Methyl 2-propene-1-sulfinothioate
CID 5319504
Thiosulfinate
CID 58219327
S-1-Propenyl 2-propenesulfinothioate
CID 10558949
S-2-Propenyl 1-propenesulfinothioate
CID 58219317
S-2-Propenyl 1-propanesulfinothioate
CID 20209224
S-2-Propenyl methanesulfinothioate
CID 20216915
(Z)-S-1-Propenyl methanesulfinothioate
CID 14412546
R-1-Propenyl 1-propanesulfinothioate
CID 14412548
Methyl 1-propenyl thiosulfinate
CID 5319763
Methanesulfinothioic acid, S-1-propenyl ester
CID 10129986
R-1-Propenyl 2-propenesulfinothioate
CID 10197839

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfinylsulfanylbut-1-ene?
The IUPAC name of 4-prop-2-enylsulfinylsulfanylbut-1-ene (CID 59060499) is 4-prop-2-enylsulfinylsulfanylbut-1-ene.
What is the SMILES notation for 4-prop-2-enylsulfinylsulfanylbut-1-ene?
The canonical SMILES for 4-prop-2-enylsulfinylsulfanylbut-1-ene is C=CCCSS(=O)CC=C.
What is the InChIKey of 4-prop-2-enylsulfinylsulfanylbut-1-ene?
The InChIKey is ZJBQSOJEWIAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-3-5-6-9-10(8)7-4-2/h3-4H,1-2,5-7H2.
What are the key properties of 4-prop-2-enylsulfinylsulfanylbut-1-ene?
4-prop-2-enylsulfinylsulfanylbut-1-ene has a molecular weight of 176.31 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfinylsulfanylbut-1-ene is sourced from PubChem (CID 59060499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).