hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium

C19H37OS+ — CID 151800654

IUPAChexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
SMILESCCCCCC[S+](C)CCCCCCC1CCCCC1=O
InChIInChI=1S/C19H37OS/c1-3-4-5-11-16-21(2)17-12-7-6-8-13-18-14-9-10-15-19(18)20/h18H,3-17H2,1-2H3/q+1
InChIKeyRYNPYEIWQMIRSY-UHFFFAOYSA-N
MW313.57 g/mol
LogP5.52
Rot. Bonds12

About hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium

hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium (PubChem CID 151800654) has the molecular formula C19H37OS+ and a molecular weight of 313.57 g/mol. Its IUPAC name is hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium.

Molecular Properties

Compound Namehexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
PubChem CID151800654
Molecular FormulaC19H37OS+
Molecular Weight313.57 g/mol
Exact Mass313.26
IUPAC Namehexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
SMILESCCCCCC[S+](C)CCCCCCC1CCCCC1=O
InChIInChI=1S/C19H37OS/c1-3-4-5-11-16-21(2)17-12-7-6-8-13-18-14-9-10-15-19(18)20/h18H,3-17H2,1-2H3/q+1
InChIKeyRYNPYEIWQMIRSY-UHFFFAOYSA-N
XLogP5.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-pentylcyclohexan-1-one
CID 86310435
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
2-decylcyclopentan-1-one
CID 12823821
formic acid;2-pentylcyclohexan-1-one
CID 174877274
2-butylcyclohexan-1-one;ethene
CID 174843360
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446
2-butylcyclopentan-1-one;methanamine
CID 174247706
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
2-(3-butylsulfonylpropyl)cyclododecan-1-one
CID 20501205
2-(4-bromobutyl)cyclohexan-1-one
CID 12628235
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
CID 66768529

Frequently Asked Questions

What is the IUPAC name of hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium?
The IUPAC name of hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium (CID 151800654) is hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium.
What is the SMILES notation for hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium?
The canonical SMILES for hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium is CCCCCC[S+](C)CCCCCCC1CCCCC1=O.
What is the InChIKey of hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium?
The InChIKey is RYNPYEIWQMIRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37OS/c1-3-4-5-11-16-21(2)17-12-7-6-8-13-18-14-9-10-15-19(18)20/h18H,3-17H2,1-2H3/q+1.
What are the key properties of hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium?
hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium has a molecular weight of 313.57 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium is sourced from PubChem (CID 151800654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).