4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane

C15H30OS — CID 177028159

IUPAC4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane
SMILESCC(C)C(=O)CCC1CCC(C(C)C)CC1.S
InChIInChI=1S/C15H28O.H2S/c1-11(2)14-8-5-13(6-9-14)7-10-15(16)12(3)4;/h11-14H,5-10H2,1-4H3;1H2
InChIKeyOCNWTJQRRYJCJS-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.57
Rot. Bonds5

About 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane

4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane (PubChem CID 177028159) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane.

Molecular Properties

Compound Name4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane
PubChem CID177028159
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC Name4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane
SMILESCC(C)C(=O)CCC1CCC(C(C)C)CC1.S
InChIInChI=1S/C15H28O.H2S/c1-11(2)14-8-5-13(6-9-14)7-10-15(16)12(3)4;/h11-14H,5-10H2,1-4H3;1H2
InChIKeyOCNWTJQRRYJCJS-UHFFFAOYSA-N
XLogP4.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-propan-2-ylcyclohexyl)pentan-3-one
CID 155707148
1-propan-2-yl-4-[2-(4-propan-2-ylcyclohexyl)ethyl]cyclohexane
CID 154060378
1-(dithiolan-4-yl)-4-methylpentan-3-one
CID 154952015
1-cyclopropyl-4-hydroxy-5,5-dimethylhexan-3-one
CID 103456307
4-amino-1-cyclopropyl-5-methylheptan-3-one
CID 116552846
2-methylhexan-3-one;propan-2-ylcyclohexane
CID 166117967
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
1-cyclopropyl-4-propylheptan-3-one
CID 114978233
3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65059979
1-cyclohexyl-4-methylhexan-3-one
CID 115787943
3-methyl-1-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 153444618
1-cyclopropyl-4-ethoxyhexan-3-one
CID 116707506

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane?
The IUPAC name of 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane (CID 177028159) is 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane.
What is the SMILES notation for 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane?
The canonical SMILES for 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane is CC(C)C(=O)CCC1CCC(C(C)C)CC1.S.
What is the InChIKey of 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane?
The InChIKey is OCNWTJQRRYJCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O.H2S/c1-11(2)14-8-5-13(6-9-14)7-10-15(16)12(3)4;/h11-14H,5-10H2,1-4H3;1H2.
What are the key properties of 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane?
4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane has a molecular weight of 258.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-propan-2-ylcyclohexyl)pentan-3-one;sulfane is sourced from PubChem (CID 177028159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).