trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

C10H18OS — CID 6951713

IUPACtrans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
SMILESC[C@H]1CC[C@H](C(C)(C)S)C(=O)C1
InChIInChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyRVOKNSFEAOYULQ-YUMQZZPRSA-N
MW186.32 g/mol
LogP2.70
Rot. Bonds1

About trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one

trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one (PubChem CID 6951713) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
PubChem CID6951713
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Nametrans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
SMILESC[C@H]1CC[C@H](C(C)(C)S)C(=O)C1
InChIInChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyRVOKNSFEAOYULQ-YUMQZZPRSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
The IUPAC name of trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one (CID 6951713) is trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one is C[C@H]1CC[C@H](C(C)(C)S)C(=O)C1.
What is the InChIKey of trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
The InChIKey is RVOKNSFEAOYULQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one has a molecular weight of 186.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 6951713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).