S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate

C19H28O4S — CID 71606460

IUPACS-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@H](C)[C@@H](C[C@@H](C)CO)O2)cc1
InChIInChI=1S/C19H28O4S/c1-12-4-6-16(7-5-12)24-19(22)10-15-9-17(21)14(3)18(23-15)8-13(2)11-20/h4-7,13-15,17-18,20-21H,8-11H2,1-3H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyMUHHAMNTXFAEJM-JAPOXJDPSA-N
MW352.50 g/mol
LogP3.18
Rot. Bonds6

About S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate

S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate (PubChem CID 71606460) has the molecular formula C19H28O4S and a molecular weight of 352.50 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate
PubChem CID71606460
Molecular FormulaC19H28O4S
Molecular Weight352.50 g/mol
Exact Mass352.17
IUPAC NameS-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate
SMILESCc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@H](C)[C@@H](C[C@@H](C)CO)O2)cc1
InChIInChI=1S/C19H28O4S/c1-12-4-6-16(7-5-12)24-19(22)10-15-9-17(21)14(3)18(23-15)8-13(2)11-20/h4-7,13-15,17-18,20-21H,8-11H2,1-3H3/t13-,14+,15-,17-,18-/m1/s1
InChIKeyMUHHAMNTXFAEJM-JAPOXJDPSA-N
XLogP3.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
CID 123861497
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
S-phenyl (2S)-2-[(4R,5R,6S)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanethioate
CID 14167833
S-phenyl (2S,3R,4S)-3-hydroxy-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanethioate
CID 14586781
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 102351015
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate?
The IUPAC name of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate (CID 71606460) is S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate is Cc1ccc(SC(=O)C[C@H]2C[C@@H](O)[C@H](C)[C@@H](C[C@@H](C)CO)O2)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate?
The InChIKey is MUHHAMNTXFAEJM-JAPOXJDPSA-N. The full InChI is InChI=1S/C19H28O4S/c1-12-4-6-16(7-5-12)24-19(22)10-15-9-17(21)14(3)18(23-15)8-13(2)11-20/h4-7,13-15,17-18,20-21H,8-11H2,1-3H3/t13-,14+,15-,17-,18-/m1/s1.
What are the key properties of S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate?
S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate has a molecular weight of 352.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-[(2R,4R,5S,6R)-4-hydroxy-6-[(2R)-3-hydroxy-2-methylpropyl]-5-methyloxan-2-yl]ethanethioate is sourced from PubChem (CID 71606460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).