[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone

C8H16O2S2 — CID 101432647

IUPAC[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@@H](CO)C(C)(C)C
InChIInChI=1S/C8H16O2S2/c1-8(2,3)6(5-9)12-7(10)11-4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKeyLJFUGRBROMWNMF-LURJTMIESA-N
MW208.35 g/mol
LogP2.61
Rot. Bonds2

About [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone

[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone (PubChem CID 101432647) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Name[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone
PubChem CID101432647
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@@H](CO)C(C)(C)C
InChIInChI=1S/C8H16O2S2/c1-8(2,3)6(5-9)12-7(10)11-4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKeyLJFUGRBROMWNMF-LURJTMIESA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(tert-butylamino)-3-methylbutanoic acid
CID 12837673
4-hydroxy-2,6,6-trimethylheptan-3-one
CID 134296444
(4R)-4-hydroxy-2,6,6-trimethylheptan-3-one
CID 164836555
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 58361149
(2R)-3,3-dimethyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 89006071
2,2-dimethylpropane;2-methylpropan-1-ol
CID 158369394
2,2-dimethylpropane;(2R)-2,3,3-trimethylbutan-1-ol
CID 158433518
2-tert-butyl-5-hydroxyhexanoic acid
CID 22275994
2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 60886282
2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
CID 87350035
2-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylpropanoic acid
CID 104644711

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone?
The IUPAC name of [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone (CID 101432647) is [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone.
What is the SMILES notation for [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone?
The canonical SMILES for [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone is CSC(=O)S[C@@H](CO)C(C)(C)C.
What is the InChIKey of [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone?
The InChIKey is LJFUGRBROMWNMF-LURJTMIESA-N. The full InChI is InChI=1S/C8H16O2S2/c1-8(2,3)6(5-9)12-7(10)11-4/h6,9H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone?
[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone has a molecular weight of 208.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]sulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 101432647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).