S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate

C16H30O2S — CID 134904243

IUPACS-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
SMILESCCC(CC)(CC)SC(=O)C[C@@H](O)C1CCCCC1
InChIInChI=1S/C16H30O2S/c1-4-16(5-2,6-3)19-15(18)12-14(17)13-10-8-7-9-11-13/h13-14,17H,4-12H2,1-3H3/t14-/m1/s1
InChIKeyZTPPBJWVKHVTRK-CQSZACIVSA-N
MW286.48 g/mol
LogP4.55
Rot. Bonds7

About S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate

S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate (PubChem CID 134904243) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
PubChem CID134904243
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC NameS-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
SMILESCCC(CC)(CC)SC(=O)C[C@@H](O)C1CCCCC1
InChIInChI=1S/C16H30O2S/c1-4-16(5-2,6-3)19-15(18)12-14(17)13-10-8-7-9-11-13/h13-14,17H,4-12H2,1-3H3/t14-/m1/s1
InChIKeyZTPPBJWVKHVTRK-CQSZACIVSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl 2-(1-hydroxycyclohexyl)ethanethioate
CID 318928
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
2-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
CID 10955513
S-(3-ethylpentan-3-yl) (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 13693013
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386127
S-ethyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386128
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
S-methyl 3-cyclohexyl-3-hydroxypropanethioate
CID 134939392
S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134979197
S-ethyl (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 134993002
S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate
CID 10870445

Frequently Asked Questions

What is the IUPAC name of S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate?
The IUPAC name of S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate (CID 134904243) is S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate.
What is the SMILES notation for S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate?
The canonical SMILES for S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate is CCC(CC)(CC)SC(=O)C[C@@H](O)C1CCCCC1.
What is the InChIKey of S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate?
The InChIKey is ZTPPBJWVKHVTRK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H30O2S/c1-4-16(5-2,6-3)19-15(18)12-14(17)13-10-8-7-9-11-13/h13-14,17H,4-12H2,1-3H3/t14-/m1/s1.
What are the key properties of S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate?
S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate has a molecular weight of 286.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate is sourced from PubChem (CID 134904243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).