2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

C32H50O2S2 — CID 175703264

IUPAC2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCCC(SCCCCCCSC(CC)C(=O)C1=C(C)C=CCC1(C)C)C(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C32H50O2S2/c1-9-25(29(33)27-23(3)17-15-19-31(27,5)6)35-21-13-11-12-14-22-36-26(10-2)30(34)28-24(4)18-16-20-32(28,7)8/h15-18,25-26H,9-14,19-22H2,1-8H3
InChIKeyUCGUDGAUEWTJCR-UHFFFAOYSA-N
MW530.88 g/mol
LogP9.31
Rot. Bonds15

About 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one (PubChem CID 175703264) has the molecular formula C32H50O2S2 and a molecular weight of 530.88 g/mol. Its IUPAC name is 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
PubChem CID175703264
Molecular FormulaC32H50O2S2
Molecular Weight530.88 g/mol
Exact Mass530.33
IUPAC Name2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCCC(SCCCCCCSC(CC)C(=O)C1=C(C)C=CCC1(C)C)C(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C32H50O2S2/c1-9-25(29(33)27-23(3)17-15-19-31(27,5)6)35-21-13-11-12-14-22-36-26(10-2)30(34)28-24(4)18-16-20-32(28,7)8/h15-18,25-26H,9-14,19-22H2,1-8H3
InChIKeyUCGUDGAUEWTJCR-UHFFFAOYSA-N
XLogP9.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.88
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The IUPAC name of 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one (CID 175703264) is 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one.
What is the SMILES notation for 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The canonical SMILES for 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one is CCC(SCCCCCCSC(CC)C(=O)C1=C(C)C=CCC1(C)C)C(=O)C1=C(C)C=CCC1(C)C.
What is the InChIKey of 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The InChIKey is UCGUDGAUEWTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O2S2/c1-9-25(29(33)27-23(3)17-15-19-31(27,5)6)35-21-13-11-12-14-22-36-26(10-2)30(34)28-24(4)18-16-20-32(28,7)8/h15-18,25-26H,9-14,19-22H2,1-8H3.
What are the key properties of 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one has a molecular weight of 530.88 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-oxo-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-yl]sulfanylhexylsulfanyl]-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one is sourced from PubChem (CID 175703264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).