1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol

C22H28OS2 — CID 134929968

IUPAC1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol
SMILESOC1(C(Sc2ccccc2)Sc2ccccc2)CCCCCCCC1
InChIInChI=1S/C22H28OS2/c23-22(17-11-3-1-2-4-12-18-22)21(24-19-13-7-5-8-14-19)25-20-15-9-6-10-16-20/h5-10,13-16,21,23H,1-4,11-12,17-18H2
InChIKeyJISDGWZNCFWXKM-UHFFFAOYSA-N
MW372.60 g/mol
LogP6.76
Rot. Bonds5

About 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol

1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol (PubChem CID 134929968) has the molecular formula C22H28OS2 and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol.

Molecular Properties

Compound Name1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol
PubChem CID134929968
Molecular FormulaC22H28OS2
Molecular Weight372.60 g/mol
Exact Mass372.16
IUPAC Name1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol
SMILESOC1(C(Sc2ccccc2)Sc2ccccc2)CCCCCCCC1
InChIInChI=1S/C22H28OS2/c23-22(17-11-3-1-2-4-12-18-22)21(24-19-13-7-5-8-14-19)25-20-15-9-6-10-16-20/h5-10,13-16,21,23H,1-4,11-12,17-18H2
InChIKeyJISDGWZNCFWXKM-UHFFFAOYSA-N
XLogP6.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol?
The IUPAC name of 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol (CID 134929968) is 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol.
What is the SMILES notation for 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol?
The canonical SMILES for 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol is OC1(C(Sc2ccccc2)Sc2ccccc2)CCCCCCCC1.
What is the InChIKey of 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol?
The InChIKey is JISDGWZNCFWXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28OS2/c23-22(17-11-3-1-2-4-12-18-22)21(24-19-13-7-5-8-14-19)25-20-15-9-6-10-16-20/h5-10,13-16,21,23H,1-4,11-12,17-18H2.
What are the key properties of 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol?
1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol has a molecular weight of 372.60 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(phenylsulfanyl)methyl]cyclononan-1-ol is sourced from PubChem (CID 134929968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).