2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane

C9H14OS2 — CID 135013034

IUPAC2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane
SMILESC=C/C=C(\OC)C1SCCCS1
InChIInChI=1S/C9H14OS2/c1-3-5-8(10-2)9-11-6-4-7-12-9/h3,5,9H,1,4,6-7H2,2H3/b8-5-
InChIKeyRFXYPQGGWKCXRG-YVMONPNESA-N
MW202.34 g/mol
LogP2.90
Rot. Bonds3

About 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane

2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane (PubChem CID 135013034) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane
PubChem CID135013034
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane
SMILESC=C/C=C(\OC)C1SCCCS1
InChIInChI=1S/C9H14OS2/c1-3-5-8(10-2)9-11-6-4-7-12-9/h3,5,9H,1,4,6-7H2,2H3/b8-5-
InChIKeyRFXYPQGGWKCXRG-YVMONPNESA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 135038336
CID 135038336
3-methoxy-2H-thiopyran
CID 70400228
2-[[(E)-prop-1-enoxy]methyl]-1,4-dithiane
CID 176604670

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane?
The IUPAC name of 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane (CID 135013034) is 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane.
What is the SMILES notation for 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane?
The canonical SMILES for 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane is C=C/C=C(\OC)C1SCCCS1.
What is the InChIKey of 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane?
The InChIKey is RFXYPQGGWKCXRG-YVMONPNESA-N. The full InChI is InChI=1S/C9H14OS2/c1-3-5-8(10-2)9-11-6-4-7-12-9/h3,5,9H,1,4,6-7H2,2H3/b8-5-.
What are the key properties of 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane?
2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane has a molecular weight of 202.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1-methoxybuta-1,3-dienyl]-1,3-dithiane is sourced from PubChem (CID 135013034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).