12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol

C24H38OS — CID 100994500

IUPAC12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol
SMILESOCCCCCCCCCCCC(Sc1ccccc1)C1=CCCCC1
InChIInChI=1S/C24H38OS/c25-21-15-7-5-3-1-2-4-6-14-20-24(22-16-10-8-11-17-22)26-23-18-12-9-13-19-23/h9,12-13,16,18-19,24-25H,1-8,10-11,14-15,17,20-21H2
InChIKeyUVRXQSGUSHXODW-UHFFFAOYSA-N
MW374.63 g/mol
LogP7.54
Rot. Bonds14

About 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol

12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol (PubChem CID 100994500) has the molecular formula C24H38OS and a molecular weight of 374.63 g/mol. Its IUPAC name is 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol.

Molecular Properties

Compound Name12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol
PubChem CID100994500
Molecular FormulaC24H38OS
Molecular Weight374.63 g/mol
Exact Mass374.26
IUPAC Name12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol
SMILESOCCCCCCCCCCCC(Sc1ccccc1)C1=CCCCC1
InChIInChI=1S/C24H38OS/c25-21-15-7-5-3-1-2-4-6-14-20-24(22-16-10-8-11-17-22)26-23-18-12-9-13-19-23/h9,12-13,16,18-19,24-25H,1-8,10-11,14-15,17,20-21H2
InChIKeyUVRXQSGUSHXODW-UHFFFAOYSA-N
XLogP7.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol?
The IUPAC name of 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol (CID 100994500) is 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol.
What is the SMILES notation for 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol?
The canonical SMILES for 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol is OCCCCCCCCCCCC(Sc1ccccc1)C1=CCCCC1.
What is the InChIKey of 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol?
The InChIKey is UVRXQSGUSHXODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38OS/c25-21-15-7-5-3-1-2-4-6-14-20-24(22-16-10-8-11-17-22)26-23-18-12-9-13-19-23/h9,12-13,16,18-19,24-25H,1-8,10-11,14-15,17,20-21H2.
What are the key properties of 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol?
12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol has a molecular weight of 374.63 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclohexen-1-yl)-12-phenylsulfanyldodecan-1-ol is sourced from PubChem (CID 100994500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).