1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene

C12H13ClOS — CID 10705249

IUPAC1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene
SMILESCO/C=C/C(C)=C/Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClOS/c1-10(7-8-14-2)9-15-12-5-3-11(13)4-6-12/h3-9H,1-2H3/b8-7+,10-9+
InChIKeyVVKIHCJDTPCDII-XBLVEGMJSA-N
MW240.76 g/mol
LogP4.50
Rot. Bonds4

About 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene

1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene (PubChem CID 10705249) has the molecular formula C12H13ClOS and a molecular weight of 240.76 g/mol. Its IUPAC name is 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene
PubChem CID10705249
Molecular FormulaC12H13ClOS
Molecular Weight240.76 g/mol
Exact Mass240.04
IUPAC Name1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene
SMILESCO/C=C/C(C)=C/Sc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClOS/c1-10(7-8-14-2)9-15-12-5-3-11(13)4-6-12/h3-9H,1-2H3/b8-7+,10-9+
InChIKeyVVKIHCJDTPCDII-XBLVEGMJSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene (CID 10705249) is 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene is CO/C=C/C(C)=C/Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene?
The InChIKey is VVKIHCJDTPCDII-XBLVEGMJSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-10(7-8-14-2)9-15-12-5-3-11(13)4-6-12/h3-9H,1-2H3/b8-7+,10-9+.
What are the key properties of 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene?
1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene has a molecular weight of 240.76 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene is sourced from PubChem (CID 10705249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).