S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate

C16H29FO2S — CID 10870445

IUPACS-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate
SMILESCCCCCC[C@@H](O)[C@@](C)(F)C(=O)SC1CCCCC1
InChIInChI=1S/C16H29FO2S/c1-3-4-5-9-12-14(18)16(2,17)15(19)20-13-10-7-6-8-11-13/h13-14,18H,3-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyUCUANJPUJXHAOO-GDBMZVCRSA-N
MW304.47 g/mol
LogP4.64
Rot. Bonds8

About S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate

S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate (PubChem CID 10870445) has the molecular formula C16H29FO2S and a molecular weight of 304.47 g/mol. Its IUPAC name is S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate.

Molecular Properties

Compound NameS-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate
PubChem CID10870445
Molecular FormulaC16H29FO2S
Molecular Weight304.47 g/mol
Exact Mass304.19
IUPAC NameS-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate
SMILESCCCCCC[C@@H](O)[C@@](C)(F)C(=O)SC1CCCCC1
InChIInChI=1S/C16H29FO2S/c1-3-4-5-9-12-14(18)16(2,17)15(19)20-13-10-7-6-8-11-13/h13-14,18H,3-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyUCUANJPUJXHAOO-GDBMZVCRSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate
CID 123571566
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-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134904243
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-propyl 2-hydroxycyclohexane-1-carbothioate
CID 121296214
S-butyl 2-hydroxycyclohexane-1-carbothioate
CID 121296221

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate?
The IUPAC name of S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate (CID 10870445) is S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate.
What is the SMILES notation for S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate?
The canonical SMILES for S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate is CCCCCC[C@@H](O)[C@@](C)(F)C(=O)SC1CCCCC1.
What is the InChIKey of S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate?
The InChIKey is UCUANJPUJXHAOO-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H29FO2S/c1-3-4-5-9-12-14(18)16(2,17)15(19)20-13-10-7-6-8-11-13/h13-14,18H,3-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate?
S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate has a molecular weight of 304.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl (2R,3R)-2-fluoro-3-hydroxy-2-methylnonanethioate is sourced from PubChem (CID 10870445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).