S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate

C10H20O3S — CID 59125075

IUPACS-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)SC
InChIInChI=1S/C10H20O3S/c1-5-8(11)6(2)9(12)7(3)10(13)14-4/h6-9,11-12H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyYTWZNEULYJVQSK-KDXUFGMBSA-N
MW220.33 g/mol
LogP1.28
Rot. Bonds5

About S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate

S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate (PubChem CID 59125075) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate.

Molecular Properties

Compound NameS-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
PubChem CID59125075
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC NameS-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
SMILESCC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)SC
InChIInChI=1S/C10H20O3S/c1-5-8(11)6(2)9(12)7(3)10(13)14-4/h6-9,11-12H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyYTWZNEULYJVQSK-KDXUFGMBSA-N
XLogP1.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-methyl (2S,4R,6R,7S,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 59125056
S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 59125061
S-methyl (2R,3S,4R,5S,6S,8R,10R,11S,12S,13R)-3,5,11,13-tetrahydroxy-2,4,6,8,10,12-hexamethyl-9-oxopentadecanethioate
CID 59125067
S-methyl (2R,3S,4S,6R,8R,9S,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
CID 59125072
S-methyl (2R,4R,5S,6S,8R,10R,11S,12S,13R)-5,11,13-trihydroxy-2,4,6,8,10,12-hexamethyl-3,9-dioxopentadecanethioate
CID 60001623
S-methyl (2S,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 60001625
S-methyl (2R,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate
CID 60001627
S-methyl (2S,4R,6R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioate
CID 60001629
S-methyl (4S,6R,10S,11R)-3,9,11-trihydroxy-2,4,6,8,10-pentamethyl-7-oxotridecanethioate
CID 89066273
S-methyl 3-hydroxy-2,4-dimethylhexanethioate
CID 89276840
(2R,4R,5R)-5-hydroxy-2,4-dimethylheptanethioic S-acid
CID 89374893
S-ethyl (2S,3S)-3-hydroxy-2-methyloctanethioate
CID 101150795

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate?
The IUPAC name of S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate (CID 59125075) is S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate.
What is the SMILES notation for S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate?
The canonical SMILES for S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate is CC[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate?
The InChIKey is YTWZNEULYJVQSK-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H20O3S/c1-5-8(11)6(2)9(12)7(3)10(13)14-4/h6-9,11-12H,5H2,1-4H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate?
S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate has a molecular weight of 220.33 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R,3S,4S,5R)-3,5-dihydroxy-2,4-dimethylheptanethioate is sourced from PubChem (CID 59125075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).