bis(1-benzylsulfanylcyclohexyl) pentanedioate

C31H40O4S2 — CID 174218622

IUPACbis(1-benzylsulfanylcyclohexyl) pentanedioate
SMILESO=C(CCCC(=O)OC1(SCc2ccccc2)CCCCC1)OC1(SCc2ccccc2)CCCCC1
InChIInChI=1S/C31H40O4S2/c32-28(34-30(20-9-3-10-21-30)36-24-26-14-5-1-6-15-26)18-13-19-29(33)35-31(22-11-4-12-23-31)37-25-27-16-7-2-8-17-27/h1-2,5-8,14-17H,3-4,9-13,18-25H2
InChIKeyPMYGAEXDMMMOOE-UHFFFAOYSA-N
MW540.79 g/mol
LogP8.43
Rot. Bonds12

About bis(1-benzylsulfanylcyclohexyl) pentanedioate

bis(1-benzylsulfanylcyclohexyl) pentanedioate (PubChem CID 174218622) has the molecular formula C31H40O4S2 and a molecular weight of 540.79 g/mol. Its IUPAC name is bis(1-benzylsulfanylcyclohexyl) pentanedioate.

Molecular Properties

Compound Namebis(1-benzylsulfanylcyclohexyl) pentanedioate
PubChem CID174218622
Molecular FormulaC31H40O4S2
Molecular Weight540.79 g/mol
Exact Mass540.24
IUPAC Namebis(1-benzylsulfanylcyclohexyl) pentanedioate
SMILESO=C(CCCC(=O)OC1(SCc2ccccc2)CCCCC1)OC1(SCc2ccccc2)CCCCC1
InChIInChI=1S/C31H40O4S2/c32-28(34-30(20-9-3-10-21-30)36-24-26-14-5-1-6-15-26)18-13-19-29(33)35-31(22-11-4-12-23-31)37-25-27-16-7-2-8-17-27/h1-2,5-8,14-17H,3-4,9-13,18-25H2
InChIKeyPMYGAEXDMMMOOE-UHFFFAOYSA-N
XLogP8.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzylsulfanylcyclohexyl) pentanedioate?
The IUPAC name of bis(1-benzylsulfanylcyclohexyl) pentanedioate (CID 174218622) is bis(1-benzylsulfanylcyclohexyl) pentanedioate.
What is the SMILES notation for bis(1-benzylsulfanylcyclohexyl) pentanedioate?
The canonical SMILES for bis(1-benzylsulfanylcyclohexyl) pentanedioate is O=C(CCCC(=O)OC1(SCc2ccccc2)CCCCC1)OC1(SCc2ccccc2)CCCCC1.
What is the InChIKey of bis(1-benzylsulfanylcyclohexyl) pentanedioate?
The InChIKey is PMYGAEXDMMMOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4S2/c32-28(34-30(20-9-3-10-21-30)36-24-26-14-5-1-6-15-26)18-13-19-29(33)35-31(22-11-4-12-23-31)37-25-27-16-7-2-8-17-27/h1-2,5-8,14-17H,3-4,9-13,18-25H2.
What are the key properties of bis(1-benzylsulfanylcyclohexyl) pentanedioate?
bis(1-benzylsulfanylcyclohexyl) pentanedioate has a molecular weight of 540.79 g/mol, XLogP of 8.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzylsulfanylcyclohexyl) pentanedioate is sourced from PubChem (CID 174218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).