1,4-bis(methylsulfanyl)cyclohexa-1,3-diene

C8H12S2 — CID 89233458

IUPAC1,4-bis(methylsulfanyl)cyclohexa-1,3-diene
SMILESCSC1=CC=C(SC)CC1
InChIInChI=1S/C8H12S2/c1-9-7-3-5-8(10-2)6-4-7/h3,5H,4,6H2,1-2H3
InChIKeyZHZODJNEHBBOQW-UHFFFAOYSA-N
MW172.32 g/mol
LogP3.27
Rot. Bonds2

About 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene

1,4-bis(methylsulfanyl)cyclohexa-1,3-diene (PubChem CID 89233458) has the molecular formula C8H12S2 and a molecular weight of 172.32 g/mol. Its IUPAC name is 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,4-bis(methylsulfanyl)cyclohexa-1,3-diene
PubChem CID89233458
Molecular FormulaC8H12S2
Molecular Weight172.32 g/mol
Exact Mass172.04
IUPAC Name1,4-bis(methylsulfanyl)cyclohexa-1,3-diene
SMILESCSC1=CC=C(SC)CC1
InChIInChI=1S/C8H12S2/c1-9-7-3-5-8(10-2)6-4-7/h3,5H,4,6H2,1-2H3
InChIKeyZHZODJNEHBBOQW-UHFFFAOYSA-N
XLogP3.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene (CID 89233458) is 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene is CSC1=CC=C(SC)CC1.
What is the InChIKey of 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is ZHZODJNEHBBOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S2/c1-9-7-3-5-8(10-2)6-4-7/h3,5H,4,6H2,1-2H3.
What are the key properties of 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene?
1,4-bis(methylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 172.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(methylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89233458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).