5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene

C10H14Cl2S — CID 154413718

IUPAC5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene
SMILESCC(C)(C)SC1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C10H14Cl2S/c1-9(2,3)13-10(12)6-4-5-8(11)7-10/h4-6H,7H2,1-3H3
InChIKeyWTZWRDGIHASVPW-UHFFFAOYSA-N
MW237.19 g/mol
LogP4.54
Rot. Bonds1

About 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene

5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene (PubChem CID 154413718) has the molecular formula C10H14Cl2S and a molecular weight of 237.19 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene
PubChem CID154413718
Molecular FormulaC10H14Cl2S
Molecular Weight237.19 g/mol
Exact Mass236.02
IUPAC Name5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene
SMILESCC(C)(C)SC1(Cl)C=CC=C(Cl)C1
InChIInChI=1S/C10H14Cl2S/c1-9(2,3)13-10(12)6-4-5-8(11)7-10/h4-6H,7H2,1-3H3
InChIKeyWTZWRDGIHASVPW-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene?
The IUPAC name of 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene (CID 154413718) is 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene.
What is the SMILES notation for 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene?
The canonical SMILES for 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene is CC(C)(C)SC1(Cl)C=CC=C(Cl)C1.
What is the InChIKey of 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene?
The InChIKey is WTZWRDGIHASVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2S/c1-9(2,3)13-10(12)6-4-5-8(11)7-10/h4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene?
5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene has a molecular weight of 237.19 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-1,5-dichlorocyclohexa-1,3-diene is sourced from PubChem (CID 154413718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).