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

C17H26OS — CID 177496595

IUPAC[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene
SMILESCC1CC[C@H](C(C)C)[C@@H](OCSc2ccccc2)C1
InChIInChI=1S/C17H26OS/c1-13(2)16-10-9-14(3)11-17(16)18-12-19-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14?,16-,17+/m1/s1
InChIKeyXYRVQUZVRKMZAE-XMKPYSNPSA-N
MW278.46 g/mol
LogP5.21
Rot. Bonds5

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

[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene (PubChem CID 177496595) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene.

Molecular Properties

Compound Name[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene
PubChem CID177496595
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene
SMILESCC1CC[C@H](C(C)C)[C@@H](OCSc2ccccc2)C1
InChIInChI=1S/C17H26OS/c1-13(2)16-10-9-14(3)11-17(16)18-12-19-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14?,16-,17+/m1/s1
InChIKeyXYRVQUZVRKMZAE-XMKPYSNPSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene?
The IUPAC name of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene (CID 177496595) is [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene.
What is the SMILES notation for [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene?
The canonical SMILES for [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene is CC1CC[C@H](C(C)C)[C@@H](OCSc2ccccc2)C1.
What is the InChIKey of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene?
The InChIKey is XYRVQUZVRKMZAE-XMKPYSNPSA-N. The full InChI is InChI=1S/C17H26OS/c1-13(2)16-10-9-14(3)11-17(16)18-12-19-15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14?,16-,17+/m1/s1.
What are the key properties of [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene?
[(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene has a molecular weight of 278.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethylsulfanylbenzene is sourced from PubChem (CID 177496595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).