(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol

C11H14Cl2S — CID 87686145

IUPAC(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol
SMILESCC(C)/C(S)=C\C1=CC(Cl)C(Cl)C=C1
InChIInChI=1S/C11H14Cl2S/c1-7(2)11(14)6-8-3-4-9(12)10(13)5-8/h3-7,9-10,14H,1-2H3/b11-6+
InChIKeyHSUUIINWUPQUOM-IZZDOVSWSA-N
MW249.21 g/mol
LogP4.17
Rot. Bonds2

About (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol

(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol (PubChem CID 87686145) has the molecular formula C11H14Cl2S and a molecular weight of 249.21 g/mol. Its IUPAC name is (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol.

Molecular Properties

Compound Name(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol
PubChem CID87686145
Molecular FormulaC11H14Cl2S
Molecular Weight249.21 g/mol
Exact Mass248.02
IUPAC Name(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol
SMILESCC(C)/C(S)=C\C1=CC(Cl)C(Cl)C=C1
InChIInChI=1S/C11H14Cl2S/c1-7(2)11(14)6-8-3-4-9(12)10(13)5-8/h3-7,9-10,14H,1-2H3/b11-6+
InChIKeyHSUUIINWUPQUOM-IZZDOVSWSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol?
The IUPAC name of (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol (CID 87686145) is (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol.
What is the SMILES notation for (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol?
The canonical SMILES for (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol is CC(C)/C(S)=C\C1=CC(Cl)C(Cl)C=C1.
What is the InChIKey of (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol?
The InChIKey is HSUUIINWUPQUOM-IZZDOVSWSA-N. The full InChI is InChI=1S/C11H14Cl2S/c1-7(2)11(14)6-8-3-4-9(12)10(13)5-8/h3-7,9-10,14H,1-2H3/b11-6+.
What are the key properties of (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol?
(E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol has a molecular weight of 249.21 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-3-methylbut-1-ene-2-thiol is sourced from PubChem (CID 87686145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).