3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol

C22H36O2S — CID 71322473

IUPAC3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol
SMILESCCCCCCCCCCCC(=CCO)C(OC)Sc1ccccc1
InChIInChI=1S/C22H36O2S/c1-3-4-5-6-7-8-9-10-12-15-20(18-19-23)22(24-2)25-21-16-13-11-14-17-21/h11,13-14,16-18,22-23H,3-10,12,15,19H2,1-2H3
InChIKeyXGCOEAQCGLLUBH-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.59
Rot. Bonds15

About 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol

3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol (PubChem CID 71322473) has the molecular formula C22H36O2S and a molecular weight of 364.60 g/mol. Its IUPAC name is 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol.

Molecular Properties

Compound Name3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol
PubChem CID71322473
Molecular FormulaC22H36O2S
Molecular Weight364.60 g/mol
Exact Mass364.24
IUPAC Name3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol
SMILESCCCCCCCCCCCC(=CCO)C(OC)Sc1ccccc1
InChIInChI=1S/C22H36O2S/c1-3-4-5-6-7-8-9-10-12-15-20(18-19-23)22(24-2)25-21-16-13-11-14-17-21/h11,13-14,16-18,22-23H,3-10,12,15,19H2,1-2H3
InChIKeyXGCOEAQCGLLUBH-UHFFFAOYSA-N
XLogP6.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.59
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
[(Z)-nonadec-9-en-9-yl]sulfanylbenzene
CID 100973714
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
pentadecan-3-ylsulfanylbenzene
CID 22237783
1-methoxy-1-phenylsulfanylpropan-2-one
CID 12617819
1-methoxyoct-2-ynylsulfanylbenzene
CID 10800593
2-phenylsulfanyltetradecanoic acid
CID 15555175
5-methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
N-[(1R)-1-phenylethoxy]decanamide
CID 174849050
[(Z)-1-methoxytridec-1-en-2-yl]benzene
CID 101375240
trimethyl-[2-(3-phenylsulfanylbut-2-enyl)oct-1-enyl]silane
CID 71415265

Frequently Asked Questions

What is the IUPAC name of 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol?
The IUPAC name of 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol (CID 71322473) is 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol.
What is the SMILES notation for 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol?
The canonical SMILES for 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol is CCCCCCCCCCCC(=CCO)C(OC)Sc1ccccc1.
What is the InChIKey of 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol?
The InChIKey is XGCOEAQCGLLUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2S/c1-3-4-5-6-7-8-9-10-12-15-20(18-19-23)22(24-2)25-21-16-13-11-14-17-21/h11,13-14,16-18,22-23H,3-10,12,15,19H2,1-2H3.
What are the key properties of 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol?
3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol has a molecular weight of 364.60 g/mol, XLogP of 6.59, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxy(phenylsulfanyl)methyl]tetradec-2-en-1-ol is sourced from PubChem (CID 71322473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).