1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one

C27H50O3S2 — CID 178079224

IUPAC1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one
SMILESO=C(CCCCC(O)CSCC1CCCCC1)CCCCC(O)CSCC1CCCCC1
InChIInChI=1S/C27H50O3S2/c28-25(15-7-9-17-26(29)21-31-19-23-11-3-1-4-12-23)16-8-10-18-27(30)22-32-20-24-13-5-2-6-14-24/h23-24,26-27,29-30H,1-22H2
InChIKeyQJIXHXIECJHBPJ-UHFFFAOYSA-N
MW486.83 g/mol
LogP7.03
Rot. Bonds18

About 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one

1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one (PubChem CID 178079224) has the molecular formula C27H50O3S2 and a molecular weight of 486.83 g/mol. Its IUPAC name is 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one.

Molecular Properties

Compound Name1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one
PubChem CID178079224
Molecular FormulaC27H50O3S2
Molecular Weight486.83 g/mol
Exact Mass486.32
IUPAC Name1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one
SMILESO=C(CCCCC(O)CSCC1CCCCC1)CCCCC(O)CSCC1CCCCC1
InChIInChI=1S/C27H50O3S2/c28-25(15-7-9-17-26(29)21-31-19-23-11-3-1-4-12-23)16-8-10-18-27(30)22-32-20-24-13-5-2-6-14-24/h23-24,26-27,29-30H,1-22H2
InChIKeyQJIXHXIECJHBPJ-UHFFFAOYSA-N
XLogP7.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-cycloheptyloctan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one?
The IUPAC name of 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one (CID 178079224) is 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one.
What is the SMILES notation for 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one?
The canonical SMILES for 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one is O=C(CCCCC(O)CSCC1CCCCC1)CCCCC(O)CSCC1CCCCC1.
What is the InChIKey of 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one?
The InChIKey is QJIXHXIECJHBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3S2/c28-25(15-7-9-17-26(29)21-31-19-23-11-3-1-4-12-23)16-8-10-18-27(30)22-32-20-24-13-5-2-6-14-24/h23-24,26-27,29-30H,1-22H2.
What are the key properties of 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one?
1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one has a molecular weight of 486.83 g/mol, XLogP of 7.03, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis(cyclohexylmethylsulfanyl)-2,12-dihydroxytridecan-7-one is sourced from PubChem (CID 178079224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).