(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one

C14H28O2S — CID 10038260

IUPAC(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
SMILESCO[C@@H](CC(=O)C(C)(C)C)[C@@H](C)SC(C)(C)C
InChIInChI=1S/C14H28O2S/c1-10(17-14(5,6)7)11(16-8)9-12(15)13(2,3)4/h10-11H,9H2,1-8H3/t10-,11+/m1/s1
InChIKeyOXQZUWKDIIMOAO-MNOVXSKESA-N
MW260.44 g/mol
LogP3.93
Rot. Bonds5

About (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one

(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one (PubChem CID 10038260) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
PubChem CID10038260
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
SMILESCO[C@@H](CC(=O)C(C)(C)C)[C@@H](C)SC(C)(C)C
InChIInChI=1S/C14H28O2S/c1-10(17-14(5,6)7)11(16-8)9-12(15)13(2,3)4/h10-11H,9H2,1-8H3/t10-,11+/m1/s1
InChIKeyOXQZUWKDIIMOAO-MNOVXSKESA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6R)-6-ethylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one
CID 10399064
(E,5S,8R)-8-hydroxy-5-methoxy-2,2-dimethylnon-6-en-3-one
CID 10465840
5-iodo-2,2-dimethylhexan-3-one
CID 22934221
methyl 2,2,3,6,6-pentamethyl-5-oxoheptanoate
CID 10489549
methyl (2S)-2-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654768
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
5-hydroxy-2,2,8,8-tetramethylnonane-3,7-dione
CID 90394412
3,6,6-trimethylheptane-2,5-dione
CID 58992313
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
(5S)-5-tert-butyl-2,2,6-trimethyloctan-3-one
CID 159081424
1,1-diethoxy-4,4-dimethylpentan-3-one
CID 13112448
3,3-dimethyl-1-propan-2-yloxybutan-2-one
CID 43798828

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
The IUPAC name of (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one (CID 10038260) is (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one.
What is the SMILES notation for (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
The canonical SMILES for (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one is CO[C@@H](CC(=O)C(C)(C)C)[C@@H](C)SC(C)(C)C.
What is the InChIKey of (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
The InChIKey is OXQZUWKDIIMOAO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H28O2S/c1-10(17-14(5,6)7)11(16-8)9-12(15)13(2,3)4/h10-11H,9H2,1-8H3/t10-,11+/m1/s1.
What are the key properties of (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one?
(5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one has a molecular weight of 260.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-tert-butylsulfanyl-5-methoxy-2,2-dimethylheptan-3-one is sourced from PubChem (CID 10038260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).