tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate

C19H30O3S — CID 10991383

IUPACtert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
SMILESCCCCC[C@H](O)[C@@H](CSc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O3S/c1-5-6-8-13-17(20)16(18(21)22-19(2,3)4)14-23-15-11-9-7-10-12-15/h7,9-12,16-17,20H,5-6,8,13-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyPTBJANXLQZSINC-SJORKVTESA-N
MW338.51 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate

tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate (PubChem CID 10991383) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
PubChem CID10991383
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Nametert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
SMILESCCCCC[C@H](O)[C@@H](CSc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O3S/c1-5-6-8-13-17(20)16(18(21)22-19(2,3)4)14-23-15-11-9-7-10-12-15/h7,9-12,16-17,20H,5-6,8,13-14H2,1-4H3/t16-,17+/m1/s1
InChIKeyPTBJANXLQZSINC-SJORKVTESA-N
XLogP4.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 54.68
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

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(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
(3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]-3-methylsulfanyloxolan-2-one
CID 101582299
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate?
The IUPAC name of tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate (CID 10991383) is tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate is CCCCC[C@H](O)[C@@H](CSc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate?
The InChIKey is PTBJANXLQZSINC-SJORKVTESA-N. The full InChI is InChI=1S/C19H30O3S/c1-5-6-8-13-17(20)16(18(21)22-19(2,3)4)14-23-15-11-9-7-10-12-15/h7,9-12,16-17,20H,5-6,8,13-14H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate?
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate has a molecular weight of 338.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate is sourced from PubChem (CID 10991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).