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

C10H18OS — CID 6951711

IUPACcis-(2R,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-JGVFFNPUSA-N
MW186.32 g/mol
LogP2.70
Rot. Bonds1

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

cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one (PubChem CID 6951711) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one
PubChem CID6951711
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Namecis-(2R,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-JGVFFNPUSA-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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Related Compounds

CID 26447
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CID 6986
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CID 70962
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CID 61982
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CID 6432469
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CID 61771
CID 61771
CID 443159
CID 443159
CID 10362
CID 10362
CID 10997258
CID 10997258
CID 79488
CID 79488
CID 53880207
CID 53880207
CID 92649
CID 92649

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
The IUPAC name of cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one (CID 6951711) is cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,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 cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
The InChIKey is RVOKNSFEAOYULQ-JGVFFNPUSA-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 cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one?
cis-(2R,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 cis-(2R,5S)-5-methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 6951711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).