ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene

C8H16OS2 — CID 170350350

IUPACethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(S)S
InChIInChI=1S/C6H10O.C2H6S2/c1-3-5-7-6-4-2;1-2(3)4/h3-4H,1-2,5-6H2;2-4H,1H3
InChIKeyMBEDUZINNJACPH-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.57
Rot. Bonds4

About ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene

ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene (PubChem CID 170350350) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Nameethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene
PubChem CID170350350
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Nameethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.CC(S)S
InChIInChI=1S/C6H10O.C2H6S2/c1-3-5-7-6-4-2;1-2(3)4/h3-4H,1-2,5-6H2;2-4H,1H3
InChIKeyMBEDUZINNJACPH-UHFFFAOYSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene?
The IUPAC name of ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene (CID 170350350) is ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.CC(S)S.
What is the InChIKey of ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene?
The InChIKey is MBEDUZINNJACPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C2H6S2/c1-3-5-7-6-4-2;1-2(3)4/h3-4H,1-2,5-6H2;2-4H,1H3.
What are the key properties of ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene?
ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene has a molecular weight of 192.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-dithiol;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 170350350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).