[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol

C11H22O2S — CID 134994631

IUPAC[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
SMILESCCCCCC[C@@H]1C(C)S(=O)[C@H]1CO
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-7-10-9(2)14(13)11(10)8-12/h9-12H,3-8H2,1-2H3/t9?,10-,11+,14?/m1/s1
InChIKeyGNLRXDYQTTVNSF-PYUIQPRZSA-N
MW218.36 g/mol
LogP2.08
Rot. Bonds6

About [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol

[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol (PubChem CID 134994631) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
PubChem CID134994631
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
SMILESCCCCCC[C@@H]1C(C)S(=O)[C@H]1CO
InChIInChI=1S/C11H22O2S/c1-3-4-5-6-7-10-9(2)14(13)11(10)8-12/h9-12H,3-8H2,1-2H3/t9?,10-,11+,14?/m1/s1
InChIKeyGNLRXDYQTTVNSF-PYUIQPRZSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905422
(8R)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905681
[(2S,3S,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol
CID 134926539
8-(8-Hydroxy-6,6-dimethyloctyl)sulfinyl-3,3-dimethyloctan-1-ol
CID 18752733
9-(9-Hydroxy-6,6-dimethylnonyl)sulfinyl-4,4-dimethylnonan-1-ol
CID 18752749
3-[2-(2-Hydroxyethyl)octylsulfanylmethyl]nonan-1-ol
CID 53902337
2-Methyl-3-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 69095318
3-[2-(1-Hydroxyethyl)tridecylsulfinylmethyl]tetradecan-2-ol
CID 88326670
3-(1-Oxothian-3-yl)propan-1-ol
CID 91369768
1-[5-(2-Methylpentyl)-1,1-dioxothiolan-2-yl]ethanol
CID 101161285
(1-Ethylsulfinylcyclohexyl)methanol
CID 117754990
2-[2-(Trimethyl-lambda4-sulfanyl)ethyl]octan-1-ol
CID 123864308

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol (CID 134994631) is [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol is CCCCCC[C@@H]1C(C)S(=O)[C@H]1CO.
What is the InChIKey of [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol?
The InChIKey is GNLRXDYQTTVNSF-PYUIQPRZSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-4-5-6-7-10-9(2)14(13)11(10)8-12/h9-12H,3-8H2,1-2H3/t9?,10-,11+,14?/m1/s1.
What are the key properties of [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol?
[(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol has a molecular weight of 218.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-hexyl-4-methyl-1-oxothietan-2-yl]methanol is sourced from PubChem (CID 134994631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).