4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane

C34H64S3 — CID 167565445

IUPAC4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane
SMILESCCCCCCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1
InChIInChI=1S/C34H64S3/c1-2-3-4-14-24-34(25-15-28-35-31-18-8-5-9-19-31,26-16-29-36-32-20-10-6-11-21-32)27-17-30-37-33-22-12-7-13-23-33/h31-33H,2-30H2,1H3
InChIKeyCLVJZXULOAPWLM-UHFFFAOYSA-N
MW569.09 g/mol
LogP12.48
Rot. Bonds20

About 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane

4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane (PubChem CID 167565445) has the molecular formula C34H64S3 and a molecular weight of 569.09 g/mol. Its IUPAC name is 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane.

Molecular Properties

Compound Name4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane
PubChem CID167565445
Molecular FormulaC34H64S3
Molecular Weight569.09 g/mol
Exact Mass568.42
IUPAC Name4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane
SMILESCCCCCCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1
InChIInChI=1S/C34H64S3/c1-2-3-4-14-24-34(25-15-28-35-31-18-8-5-9-19-31,26-16-29-36-32-20-10-6-11-21-32)27-17-30-37-33-22-12-7-13-23-33/h31-33H,2-30H2,1H3
InChIKeyCLVJZXULOAPWLM-UHFFFAOYSA-N
XLogP12.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.09
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonylsulfanylcyclohexane
CID 14783593
octadecylsulfanylcyclohexane
CID 19905552
octylsulfanylcycloheptane
CID 70441156
hexylsulfanylcyclopentane
CID 534970
butylsulfanylcycloheptane
CID 14970942
1,15-bis(cyclohexylsulfanyl)-4,4,12,12-tetrakis(3-cyclohexylsulfanylpropyl)pentadecane-7,9-dione
CID 167591392
1-cyclohexylsulfanyldecan-3-amine
CID 142946145
propylsulfanylcyclopentane
CID 534899
6,6-dipentylpentadecane
CID 152650171
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
9,9-dioctyloctadecane
CID 19690418
8-hexyl-8-pentylhexadecane
CID 521602

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane?
The IUPAC name of 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane (CID 167565445) is 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane.
What is the SMILES notation for 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane?
The canonical SMILES for 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane is CCCCCCC(CCCSC1CCCCC1)(CCCSC1CCCCC1)CCCSC1CCCCC1.
What is the InChIKey of 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane?
The InChIKey is CLVJZXULOAPWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64S3/c1-2-3-4-14-24-34(25-15-28-35-31-18-8-5-9-19-31,26-16-29-36-32-20-10-6-11-21-32)27-17-30-37-33-22-12-7-13-23-33/h31-33H,2-30H2,1H3.
What are the key properties of 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane?
4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane has a molecular weight of 569.09 g/mol, XLogP of 12.48, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-cyclohexylsulfanylpropyl)decylsulfanylcyclohexane is sourced from PubChem (CID 167565445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).