S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate

C13H24O2S — CID 134979197

IUPACS-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H24O2S/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h10-11,14H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyOIYZZXGZTMWQOH-LLVKDONJSA-N
MW244.40 g/mol
LogP3.38
Rot. Bonds3

About S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate

S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate (PubChem CID 134979197) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
PubChem CID134979197
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC NameS-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)C1CCCCC1
InChIInChI=1S/C13H24O2S/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h10-11,14H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyOIYZZXGZTMWQOH-LLVKDONJSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.38
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
Cyclohexanone, 2-(1-hydroxybutyl)-
CID 10397222
2-Butanone, 4-cyclohexyl-4-hydroxy-, (4R)-
CID 10953960
(4R)-4-cyclohexyl-4-hydroxybutan-2-one
CID 10975927
(4S)-4-cyclohexyl-4-hydroxybutan-2-one
CID 13311783
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
CID 10749429
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

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate?
The IUPAC name of S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate (CID 134979197) is S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate.
What is the SMILES notation for S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate?
The canonical SMILES for S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate is CC(C)(C)SC(=O)C[C@@H](O)C1CCCCC1.
What is the InChIKey of S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate?
The InChIKey is OIYZZXGZTMWQOH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24O2S/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h10-11,14H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate?
S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate has a molecular weight of 244.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R)-3-cyclohexyl-3-hydroxypropanethioate is sourced from PubChem (CID 134979197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).