2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene

C13H15ClO2S2 — CID 173458147

IUPAC2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(/C=C(\SC)S(C)=O)cc1Cl
InChIInChI=1S/C13H15ClO2S2/c1-4-7-16-12-6-5-10(8-11(12)14)9-13(17-2)18(3)15/h4-6,8-9H,1,7H2,2-3H3/b13-9+
InChIKeyGTBZIVDAWQQAKA-UKTHLTGXSA-N
MW302.85 g/mol
LogP3.94
Rot. Bonds6

About 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene

2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene (PubChem CID 173458147) has the molecular formula C13H15ClO2S2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene.

Molecular Properties

Compound Name2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene
PubChem CID173458147
Molecular FormulaC13H15ClO2S2
Molecular Weight302.85 g/mol
Exact Mass302.02
IUPAC Name2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(/C=C(\SC)S(C)=O)cc1Cl
InChIInChI=1S/C13H15ClO2S2/c1-4-7-16-12-6-5-10(8-11(12)14)9-13(17-2)18(3)15/h4-6,8-9H,1,7H2,2-3H3/b13-9+
InChIKeyGTBZIVDAWQQAKA-UKTHLTGXSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene?
The IUPAC name of 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene (CID 173458147) is 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene.
What is the SMILES notation for 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene?
The canonical SMILES for 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene is C=CCOc1ccc(/C=C(\SC)S(C)=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene?
The InChIKey is GTBZIVDAWQQAKA-UKTHLTGXSA-N. The full InChI is InChI=1S/C13H15ClO2S2/c1-4-7-16-12-6-5-10(8-11(12)14)9-13(17-2)18(3)15/h4-6,8-9H,1,7H2,2-3H3/b13-9+.
What are the key properties of 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene?
2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene has a molecular weight of 302.85 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-prop-2-enoxybenzene is sourced from PubChem (CID 173458147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).