(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one

C10H18OS — CID 59243493

IUPAC(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one
SMILESCC[C@H]1SC(=O)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H18OS/c1-5-9-7(3)6(2)8(4)10(11)12-9/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyFGQDZSZWDGMMCW-RBXMUDONSA-N
MW186.32 g/mol
LogP2.95
Rot. Bonds1

About (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one

(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one (PubChem CID 59243493) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one
PubChem CID59243493
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one
SMILESCC[C@H]1SC(=O)[C@H](C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H18OS/c1-5-9-7(3)6(2)8(4)10(11)12-9/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1
InChIKeyFGQDZSZWDGMMCW-RBXMUDONSA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 480021
US20230312476, Example 5
CID 164003577
S-tert-Butyl cyclohexanecarbothioate
CID 327925
S-butyl cyclohexanecarbothioate
CID 10013039
S-ethyl (3R,5R,7R)-3,5,7-trimethyldecanethioate
CID 11276935
S-ethyl (3R,5R)-3,5-dimethyloctanethioate
CID 11344970
S-ethyl (3R)-3-methylhexanethioate
CID 11401062
2-(2-Ethylsulfanylpropan-2-yl)cyclohexan-1-one
CID 12663571
cis-S-ethyl (1R,2R)-2-hexylcyclopropane-1-carbothioate
CID 49836565
S-ethyl 3,5-dimethylnonanethioate
CID 86063508
2-(1-Ethylsulfanylcyclohexyl)cyclohexan-1-one
CID 91362556
S-ethyl (3R,5S)-3,5-dimethylnonanethioate
CID 101524446

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one?
The IUPAC name of (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one (CID 59243493) is (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one.
What is the SMILES notation for (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one?
The canonical SMILES for (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one is CC[C@H]1SC(=O)[C@H](C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one?
The InChIKey is FGQDZSZWDGMMCW-RBXMUDONSA-N. The full InChI is InChI=1S/C10H18OS/c1-5-9-7(3)6(2)8(4)10(11)12-9/h6-9H,5H2,1-4H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one?
(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one has a molecular weight of 186.32 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-ethyl-3,4,5-trimethylthian-2-one is sourced from PubChem (CID 59243493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).