prop-2-enyl propanedithioate

C6H10S2 — CID 552932

IUPACprop-2-enyl propanedithioate
SMILESC=CCSC(=S)CC
InChIInChI=1S/C6H10S2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InChIKeyNNNUIUMYOFGHSL-UHFFFAOYSA-N
MW146.28 g/mol
LogP2.64
Rot. Bonds3

About prop-2-enyl propanedithioate

prop-2-enyl propanedithioate (PubChem CID 552932) has the molecular formula C6H10S2 and a molecular weight of 146.28 g/mol. Its IUPAC name is prop-2-enyl propanedithioate.

Molecular Properties

Compound Nameprop-2-enyl propanedithioate
PubChem CID552932
Molecular FormulaC6H10S2
Molecular Weight146.28 g/mol
Exact Mass146.02
IUPAC Nameprop-2-enyl propanedithioate
SMILESC=CCSC(=S)CC
InChIInChI=1S/C6H10S2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InChIKeyNNNUIUMYOFGHSL-UHFFFAOYSA-N
XLogP2.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Propylthio)propene
CID 98781
Methyl 1-(1-propenylthio)propyl disulfide
CID 5352728
1-Propenyl propyl sulfide
CID 5366861
1-(Methylthio)ethyl 2-propenyl disulfide
CID 6429018
1-Propene-1-one, 3-(ethylthio)-
CID 123229
Allyl sec-butyl sulfide
CID 144394
(E)-1-Propenyl 1-(propylthio)propyl disulfide
CID 5352729
5,5-Dimethyl-4-thia-1-hexene
CID 142217
Allyl isopropyl sulfide
CID 521309
Carbonotrithioic acid, di-2-propenyl ester
CID 6452745
(-)-1-(Methylthio)propyl 1-propenyl disulfide
CID 88159528
Ethyl crotyl sulfide
CID 145498

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl propanedithioate?
The IUPAC name of prop-2-enyl propanedithioate (CID 552932) is prop-2-enyl propanedithioate.
What is the SMILES notation for prop-2-enyl propanedithioate?
The canonical SMILES for prop-2-enyl propanedithioate is C=CCSC(=S)CC.
What is the InChIKey of prop-2-enyl propanedithioate?
The InChIKey is NNNUIUMYOFGHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl propanedithioate?
prop-2-enyl propanedithioate has a molecular weight of 146.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl propanedithioate is sourced from PubChem (CID 552932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).