O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate

C9H14OS2 — CID 88788853

IUPACO-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate
SMILESC=CCOC(=S)CCSCC=C
InChIInChI=1S/C9H14OS2/c1-3-6-10-9(11)5-8-12-7-4-2/h3-4H,1-2,5-8H2
InChIKeyHJSNZQDABVWEGV-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.83
Rot. Bonds7

About O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate

O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate (PubChem CID 88788853) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate.

Molecular Properties

Compound NameO-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate
PubChem CID88788853
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC NameO-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate
SMILESC=CCOC(=S)CCSCC=C
InChIInChI=1S/C9H14OS2/c1-3-6-10-9(11)5-8-12-7-4-2/h3-4H,1-2,5-8H2
InChIKeyHJSNZQDABVWEGV-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-Butylxanthic acid, O-Allyl ester
CID 13277707
O-prop-2-enyl prop-2-enylsulfanylmethanethioate
CID 88030236
2-Butylthio-2,5-dihydrofuran
CID 129804673
2-Propenyl 2,3-bis-(methylthio)propyl ether
CID 524110
O-prop-2-enyl ethylsulfanylmethanethioate
CID 14324991
S-(3-prop-2-enoxypropyl) ethanethioate
CID 20097443
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565
1-(2-Prop-2-enoxyethylsulfanyl)-2,3-bis[2-(2-prop-2-enoxyethylsulfanyl)ethylsulfanyl]propane
CID 59110862
2-Prop-2-enoxy-1-(2-prop-2-enoxypropylsulfanyl)propane;bis(rutherfordium)
CID 59663984
1,3-Bis(methylsulfanyl)-2-prop-2-enoxypropane
CID 85767605
2-Methyl-4-(prop-2-enoxymethyl)-1,3-dithiolane
CID 88221365
3-Methylsulfanyl-3-(1-methylsulfanylprop-2-enoxy)prop-1-ene
CID 88337978

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate?
The IUPAC name of O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate (CID 88788853) is O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate.
What is the SMILES notation for O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate?
The canonical SMILES for O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate is C=CCOC(=S)CCSCC=C.
What is the InChIKey of O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate?
The InChIKey is HJSNZQDABVWEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c1-3-6-10-9(11)5-8-12-7-4-2/h3-4H,1-2,5-8H2.
What are the key properties of O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate?
O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate has a molecular weight of 202.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl 3-prop-2-enylsulfanylpropanethioate is sourced from PubChem (CID 88788853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).