[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate

C18H28O4S — CID 10020164

IUPAC[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate
SMILESCCCCCC[C@@H](OC(=O)CSc1ccccc1)[C@@](C)(O)CO
InChIInChI=1S/C18H28O4S/c1-3-4-5-9-12-16(18(2,21)14-19)22-17(20)13-23-15-10-7-6-8-11-15/h6-8,10-11,16,19,21H,3-5,9,12-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyXOVIJDDARYNJQY-AEFFLSMTSA-N
MW340.48 g/mol
LogP3.40
Rot. Bonds11

About [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate

[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate (PubChem CID 10020164) has the molecular formula C18H28O4S and a molecular weight of 340.48 g/mol. Its IUPAC name is [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate
PubChem CID10020164
Molecular FormulaC18H28O4S
Molecular Weight340.48 g/mol
Exact Mass340.17
IUPAC Name[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate
SMILESCCCCCC[C@@H](OC(=O)CSc1ccccc1)[C@@](C)(O)CO
InChIInChI=1S/C18H28O4S/c1-3-4-5-9-12-16(18(2,21)14-19)22-17(20)13-23-15-10-7-6-8-11-15/h6-8,10-11,16,19,21H,3-5,9,12-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyXOVIJDDARYNJQY-AEFFLSMTSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
1-Methoxy-1-phenylsulfanyloctan-2-ol
CID 12572021
(1-Methoxy-1-phenylsulfanylheptan-2-yl) acetate
CID 13215964
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
(2S,3R,4R,6R)-4-Hydroxy-2,4-dimethyl-6-(phenylthio)tetrahydro-2H-pyran-3-yl acetate
CID 71660695
phenyl 2-O-acetyl-1-thio-beta-l-arabinopyranoside
CID 129744436
[4-(Benzenesulfonyl)-2-methyldecan-3-yl] acetate
CID 134886522
tert-butyl (2R,3R)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 134918831
[(2S)-2-hydroxy-2-[(2S)-6-phenylsulfanyl-6-propan-2-yloxan-2-yl]ethyl] methanesulfonate
CID 135050718

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate?
The IUPAC name of [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate (CID 10020164) is [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate.
What is the SMILES notation for [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate?
The canonical SMILES for [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate is CCCCCC[C@@H](OC(=O)CSc1ccccc1)[C@@](C)(O)CO.
What is the InChIKey of [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate?
The InChIKey is XOVIJDDARYNJQY-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H28O4S/c1-3-4-5-9-12-16(18(2,21)14-19)22-17(20)13-23-15-10-7-6-8-11-15/h6-8,10-11,16,19,21H,3-5,9,12-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate?
[(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate has a molecular weight of 340.48 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1,2-dihydroxy-2-methylnonan-3-yl] 2-phenylsulfanylacetate is sourced from PubChem (CID 10020164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).