1,1-bis(phenylsulfanyl)undecan-3-ol

C23H32OS2 — CID 10691720

IUPAC1,1-bis(phenylsulfanyl)undecan-3-ol
SMILESCCCCCCCCC(O)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H32OS2/c1-2-3-4-5-6-9-14-20(24)19-23(25-21-15-10-7-11-16-21)26-22-17-12-8-13-18-22/h7-8,10-13,15-18,20,23-24H,2-6,9,14,19H2,1H3
InChIKeyPGCGTRVKNROOTJ-UHFFFAOYSA-N
MW388.64 g/mol
LogP7.40
Rot. Bonds13

About 1,1-bis(phenylsulfanyl)undecan-3-ol

1,1-bis(phenylsulfanyl)undecan-3-ol (PubChem CID 10691720) has the molecular formula C23H32OS2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)undecan-3-ol.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)undecan-3-ol
PubChem CID10691720
Molecular FormulaC23H32OS2
Molecular Weight388.64 g/mol
Exact Mass388.19
IUPAC Name1,1-bis(phenylsulfanyl)undecan-3-ol
SMILESCCCCCCCCC(O)CC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H32OS2/c1-2-3-4-5-6-9-14-20(24)19-23(25-21-15-10-7-11-16-21)26-22-17-12-8-13-18-22/h7-8,10-13,15-18,20,23-24H,2-6,9,14,19H2,1H3
InChIKeyPGCGTRVKNROOTJ-UHFFFAOYSA-N
XLogP7.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
2-(Phenylsulfanyl)cyclohexanol
CID 278135
1-(Phenylsulfanyl)-2-octanol
CID 11276474
(s)-(+)-5-(Phenylthio)-2-pentanol
CID 10012926
5,5-Bis(phenylsulfanyl)pentan-1-ol
CID 10881270
3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756
1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
2,5-Dimethyl-4,4-bis(phenylsulfanyl)hexan-3-ol
CID 13452344
(2R,3R)-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 44514249
(1S,2S)-2-(phenylsulfanyl)cyclohexan-1-ol
CID 10943711
trans-2-(Phenylthio)cyclohexanol
CID 11805926

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)undecan-3-ol?
The IUPAC name of 1,1-bis(phenylsulfanyl)undecan-3-ol (CID 10691720) is 1,1-bis(phenylsulfanyl)undecan-3-ol.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)undecan-3-ol?
The canonical SMILES for 1,1-bis(phenylsulfanyl)undecan-3-ol is CCCCCCCCC(O)CC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)undecan-3-ol?
The InChIKey is PGCGTRVKNROOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32OS2/c1-2-3-4-5-6-9-14-20(24)19-23(25-21-15-10-7-11-16-21)26-22-17-12-8-13-18-22/h7-8,10-13,15-18,20,23-24H,2-6,9,14,19H2,1H3.
What are the key properties of 1,1-bis(phenylsulfanyl)undecan-3-ol?
1,1-bis(phenylsulfanyl)undecan-3-ol has a molecular weight of 388.64 g/mol, XLogP of 7.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)undecan-3-ol is sourced from PubChem (CID 10691720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).