[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate

C15H28O2S — CID 170542982

IUPAC[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)S[C@H]1CCCC[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C15H28O2S/c1-14(2,3)13(16)17-11-9-7-8-10-12(11)18-15(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyGVCFNYQWAXUPNA-RYUDHWBXSA-N
MW272.45 g/mol
LogP4.42
Rot. Bonds2

About [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate

[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate (PubChem CID 170542982) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate
PubChem CID170542982
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)S[C@H]1CCCC[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C15H28O2S/c1-14(2,3)13(16)17-11-9-7-8-10-12(11)18-15(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyGVCFNYQWAXUPNA-RYUDHWBXSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R)-3-tert-butylsulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 170542948
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
[(1R,2R)-2-[dichloro(fluoro)methyl]sulfanylcyclohexyl] acetate
CID 134988474
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylpropanoate
CID 135213381
[(1S,2S)-2-tert-butylsulfanylcyclohexyl]oxy-diphenylphosphane
CID 16688539
tert-butyl 2,2-dimethylpropanoate;bis(cyclohexyl 2,2-dimethylpropanoate)
CID 159925265
(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
CID 90002320
azepan-3-yl 2,2-dimethylpropanoate
CID 174683431
[(4R,5R)-5-hydroxydithian-4-yl] 2,2-dimethylpropanoate
CID 170710722
benzyl N-[(1S,2S)-2-tert-butylsulfanylcyclohexyl]carbamate
CID 10947212
CID 58107216
CID 58107216

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate (CID 170542982) is [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate is CC(C)(C)S[C@H]1CCCC[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is GVCFNYQWAXUPNA-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28O2S/c1-14(2,3)13(16)17-11-9-7-8-10-12(11)18-15(4,5)6/h11-12H,7-10H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate?
[(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 272.45 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-tert-butylsulfanylcyclohexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170542982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).