2-(4-methoxyphenyl)pentadec-1-ene-4-thiol

C22H36OS — CID 175545483

IUPAC2-(4-methoxyphenyl)pentadec-1-ene-4-thiol
SMILESC=C(CC(S)CCCCCCCCCCC)c1ccc(OC)cc1
InChIInChI=1S/C22H36OS/c1-4-5-6-7-8-9-10-11-12-13-22(24)18-19(2)20-14-16-21(23-3)17-15-20/h14-17,22,24H,2,4-13,18H2,1,3H3
InChIKeyLNUGFNBHNPURBU-UHFFFAOYSA-N
MW348.60 g/mol
LogP7.32
Rot. Bonds14

About 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol

2-(4-methoxyphenyl)pentadec-1-ene-4-thiol (PubChem CID 175545483) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)pentadec-1-ene-4-thiol
PubChem CID175545483
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name2-(4-methoxyphenyl)pentadec-1-ene-4-thiol
SMILESC=C(CC(S)CCCCCCCCCCC)c1ccc(OC)cc1
InChIInChI=1S/C22H36OS/c1-4-5-6-7-8-9-10-11-12-13-22(24)18-19(2)20-14-16-21(23-3)17-15-20/h14-17,22,24H,2,4-13,18H2,1,3H3
InChIKeyLNUGFNBHNPURBU-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
2-(4-methoxyphenyl)prop-2-ene-1-thiol
CID 144986295
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
1-(4-methoxyphenyl)-2-prop-2-enyloctan-1-one
CID 102429180
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
1-(4-methoxyphenyl)decane-1,2-diol
CID 77411526

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol?
The IUPAC name of 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol (CID 175545483) is 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol.
What is the SMILES notation for 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol?
The canonical SMILES for 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol is C=C(CC(S)CCCCCCCCCCC)c1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol?
The InChIKey is LNUGFNBHNPURBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-4-5-6-7-8-9-10-11-12-13-22(24)18-19(2)20-14-16-21(23-3)17-15-20/h14-17,22,24H,2,4-13,18H2,1,3H3.
What are the key properties of 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol?
2-(4-methoxyphenyl)pentadec-1-ene-4-thiol has a molecular weight of 348.60 g/mol, XLogP of 7.32, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)pentadec-1-ene-4-thiol is sourced from PubChem (CID 175545483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).