3-dodecylsulfanyl-3-methylcyclopentan-1-one

C18H34OS — CID 139449898

IUPAC3-dodecylsulfanyl-3-methylcyclopentan-1-one
SMILESCCCCCCCCCCCCSC1(C)CCC(=O)C1
InChIInChI=1S/C18H34OS/c1-3-4-5-6-7-8-9-10-11-12-15-20-18(2)14-13-17(19)16-18/h3-16H2,1-2H3
InChIKeyTXHVOHGGMJFBEW-UHFFFAOYSA-N
MW298.54 g/mol
LogP6.15
Rot. Bonds12

About 3-dodecylsulfanyl-3-methylcyclopentan-1-one

3-dodecylsulfanyl-3-methylcyclopentan-1-one (PubChem CID 139449898) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is 3-dodecylsulfanyl-3-methylcyclopentan-1-one.

Molecular Properties

Compound Name3-dodecylsulfanyl-3-methylcyclopentan-1-one
PubChem CID139449898
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name3-dodecylsulfanyl-3-methylcyclopentan-1-one
SMILESCCCCCCCCCCCCSC1(C)CCC(=O)C1
InChIInChI=1S/C18H34OS/c1-3-4-5-6-7-8-9-10-11-12-15-20-18(2)14-13-17(19)16-18/h3-16H2,1-2H3
InChIKeyTXHVOHGGMJFBEW-UHFFFAOYSA-N
XLogP6.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-3-methylcyclopentan-1-one?
The IUPAC name of 3-dodecylsulfanyl-3-methylcyclopentan-1-one (CID 139449898) is 3-dodecylsulfanyl-3-methylcyclopentan-1-one.
What is the SMILES notation for 3-dodecylsulfanyl-3-methylcyclopentan-1-one?
The canonical SMILES for 3-dodecylsulfanyl-3-methylcyclopentan-1-one is CCCCCCCCCCCCSC1(C)CCC(=O)C1.
What is the InChIKey of 3-dodecylsulfanyl-3-methylcyclopentan-1-one?
The InChIKey is TXHVOHGGMJFBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OS/c1-3-4-5-6-7-8-9-10-11-12-15-20-18(2)14-13-17(19)16-18/h3-16H2,1-2H3.
What are the key properties of 3-dodecylsulfanyl-3-methylcyclopentan-1-one?
3-dodecylsulfanyl-3-methylcyclopentan-1-one has a molecular weight of 298.54 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-3-methylcyclopentan-1-one is sourced from PubChem (CID 139449898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).