propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate

C20H32O3S — CID 10736745

IUPACpropan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
SMILESCC(C)OC(=O)CCCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C20H32O3S/c1-17(2)23-20(22)15-11-6-4-3-5-8-12-18(21)16-24-19-13-9-7-10-14-19/h7,9-10,13-14,17-18,21H,3-6,8,11-12,15-16H2,1-2H3
InChIKeyWTYHNNSYWIITSV-UHFFFAOYSA-N
MW352.54 g/mol
LogP5.21
Rot. Bonds13

About propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate

propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate (PubChem CID 10736745) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate.

Molecular Properties

Compound Namepropan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
PubChem CID10736745
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Namepropan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
SMILESCC(C)OC(=O)CCCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C20H32O3S/c1-17(2)23-20(22)15-11-6-4-3-5-8-12-18(21)16-24-19-13-9-7-10-14-19/h7,9-10,13-14,17-18,21H,3-6,8,11-12,15-16H2,1-2H3
InChIKeyWTYHNNSYWIITSV-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(Phenylthio)undecanoic acid
CID 4109674
2-Phenylsulfanylhexanoic acid
CID 15555176
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
11-Phenylsulfanylundecyl acetate
CID 10041835
2-Phenylsulfanyldecanoic acid
CID 12475805
Ethyl 2-(benzenesulfonyl)octanoate
CID 15323076
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 2-fluoro-2-(phenylsulfinyl)dodecanoate (ACI)
CID 178256289

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate?
The IUPAC name of propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate (CID 10736745) is propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate.
What is the SMILES notation for propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate?
The canonical SMILES for propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate is CC(C)OC(=O)CCCCCCCCC(O)CSc1ccccc1.
What is the InChIKey of propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate?
The InChIKey is WTYHNNSYWIITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-17(2)23-20(22)15-11-6-4-3-5-8-12-18(21)16-24-19-13-9-7-10-14-19/h7,9-10,13-14,17-18,21H,3-6,8,11-12,15-16H2,1-2H3.
What are the key properties of propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate?
propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate has a molecular weight of 352.54 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate is sourced from PubChem (CID 10736745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).