[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene

C17H26S — CID 100954560

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1SCc1ccccc1
InChIInChI=1S/C17H26S/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16+,17-/m1/s1
InChIKeyPXEKIZROTCPVGG-HYVNUMGLSA-N
MW262.46 g/mol
LogP5.38
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene (PubChem CID 100954560) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
PubChem CID100954560
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1SCc1ccccc1
InChIInChI=1S/C17H26S/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16+,17-/m1/s1
InChIKeyPXEKIZROTCPVGG-HYVNUMGLSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 2728111
benzyl-methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphane
CID 562813
2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylacetic acid
CID 170995164
5-methyl-N-phenylmethoxy-2-propan-2-ylcyclohexan-1-amine
CID 82708859
[methyl-(5-methyl-2-propan-2-ylcyclohexyl)phosphoryl]methylbenzene
CID 626091
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
(2S)-1-N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylpropane-1,2-diamine
CID 66573625
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
CID 101052478
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-diphenylphosphane
CID 98053481
CID 10096491
CID 10096491

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene (CID 100954560) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1SCc1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene?
The InChIKey is PXEKIZROTCPVGG-HYVNUMGLSA-N. The full InChI is InChI=1S/C17H26S/c1-13(2)16-10-9-14(3)11-17(16)18-12-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene has a molecular weight of 262.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene is sourced from PubChem (CID 100954560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).