1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene

C13H17ClO2S — CID 10540156

IUPAC1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
SMILESCOC(/C=C(\C)CSc1ccc(Cl)cc1)OC
InChIInChI=1S/C13H17ClO2S/c1-10(8-13(15-2)16-3)9-17-12-6-4-11(14)5-7-12/h4-8,13H,9H2,1-3H3/b10-8+
InChIKeyDRWUSJFQKTUIBA-CSKARUKUSA-N
MW272.80 g/mol
LogP4.00
Rot. Bonds6

About 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene

1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene (PubChem CID 10540156) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
PubChem CID10540156
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
SMILESCOC(/C=C(\C)CSc1ccc(Cl)cc1)OC
InChIInChI=1S/C13H17ClO2S/c1-10(8-13(15-2)16-3)9-17-12-6-4-11(14)5-7-12/h4-8,13H,9H2,1-3H3/b10-8+
InChIKeyDRWUSJFQKTUIBA-CSKARUKUSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(4-chlorophenyl)thio]-4-methylpenta-2,3-dienoate
CID 638917
(4-Chlorophenyl)(2,2-dimethoxyethyl)sulfane
CID 14175759
[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene
CID 10966576
[(E)-4,4-dimethoxybut-2-enyl]sulfanylbenzene
CID 14890214
methyl (2E,4E)-6-(4-chlorophenyl)sulfanyl-4,5-dimethylhexa-2,4-dienoate
CID 15201223
Methyl 2-{[(4-chlorophenyl)sulfanyl]methyl}prop-2-enoate
CID 13314764
(4-Chlorophenyl)(2,2-diethoxyethyl)sulfane
CID 13642514
1-Chloro-3-[(2,2-dimethoxyethyl)sulfanyl]benzene
CID 18176336
1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene
CID 18635981
2-(3-Chlorophenylthio)acetaldehyde diethyl acetal
CID 18689869
1-Chloro-4-[1-[1-(1-iodoethoxy)ethoxy]ethylsulfanyl]benzene
CID 21278936
1-(4-Chlorophenyl)sulfanylethyl 2-methylprop-2-enoate
CID 22011539

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene (CID 10540156) is 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene is COC(/C=C(\C)CSc1ccc(Cl)cc1)OC.
What is the InChIKey of 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene?
The InChIKey is DRWUSJFQKTUIBA-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-10(8-13(15-2)16-3)9-17-12-6-4-11(14)5-7-12/h4-8,13H,9H2,1-3H3/b10-8+.
What are the key properties of 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene?
1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene has a molecular weight of 272.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]sulfanylbenzene is sourced from PubChem (CID 10540156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).