1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene

C18H20S2 — CID 58960670

IUPAC1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene
SMILESC1=CCCC(SC2=CC=C(SC3=CC=CCC3)CC2)=C1
InChIInChI=1S/C18H20S2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-3,5,7,9,11,13H,4,6,8,10,12,14H2
InChIKeyKHSKDGUSKXHQMG-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.48
Rot. Bonds4

About 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene

1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene (PubChem CID 58960670) has the molecular formula C18H20S2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene
PubChem CID58960670
Molecular FormulaC18H20S2
Molecular Weight300.49 g/mol
Exact Mass300.10
IUPAC Name1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene
SMILESC1=CCCC(SC2=CC=C(SC3=CC=CCC3)CC2)=C1
InChIInChI=1S/C18H20S2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-3,5,7,9,11,13H,4,6,8,10,12,14H2
InChIKeyKHSKDGUSKXHQMG-UHFFFAOYSA-N
XLogP6.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene (CID 58960670) is 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene is C1=CCCC(SC2=CC=C(SC3=CC=CCC3)CC2)=C1.
What is the InChIKey of 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is KHSKDGUSKXHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-3,5,7,9,11,13H,4,6,8,10,12,14H2.
What are the key properties of 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene?
1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 300.49 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 58960670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).