3-pentylthian-4-one

C10H18OS — CID 13168659

IUPAC3-pentylthian-4-one
SMILESCCCCCC1CSCCC1=O
InChIInChI=1S/C10H18OS/c1-2-3-4-5-9-8-12-7-6-10(9)11/h9H,2-8H2,1H3
InChIKeyZZPFGUNDOFBRGV-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.89
Rot. Bonds4

About 3-pentylthian-4-one

3-pentylthian-4-one (PubChem CID 13168659) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-pentylthian-4-one.

Molecular Properties

Compound Name3-pentylthian-4-one
PubChem CID13168659
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name3-pentylthian-4-one
SMILESCCCCCC1CSCCC1=O
InChIInChI=1S/C10H18OS/c1-2-3-4-5-9-8-12-7-6-10(9)11/h9H,2-8H2,1H3
InChIKeyZZPFGUNDOFBRGV-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.89
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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Related Compounds

Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ester
CID 15775309
Ethanethioic acid, S-1-methyl-1-(methyloxocyclohexyl)ethyl ester
CID 92649
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5S)-rel-
CID 53880207
1,3-Cyclohexanedione, 5-(2-(ethylthio)propyl)-2-(1-oxopropyl)-
CID 93527
Menthone-8-thioacetate, (1R,4S)-
CID 21116845
5-Methyl-2-(1-methyl-1-(methylthio)ethyl)cyclohexan-1-one
CID 3020467
2-Butyryl-5-(2-ethylthiopropyl)cyclohexane-1,3-dione
CID 2834754
5-(2-(Ethylthio)propyl)cyclohexane-1,3-dione
CID 3116068
Menthone-8-thioacetate, (1S,4S)-
CID 71587516
1-(Methylthio)-p-menthan-3-one
CID 122898
Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5R)-rel-
CID 53880208
S-ethyl cyclohexanecarbothioate
CID 480021

Frequently Asked Questions

What is the IUPAC name of 3-pentylthian-4-one?
The IUPAC name of 3-pentylthian-4-one (CID 13168659) is 3-pentylthian-4-one.
What is the SMILES notation for 3-pentylthian-4-one?
The canonical SMILES for 3-pentylthian-4-one is CCCCCC1CSCCC1=O.
What is the InChIKey of 3-pentylthian-4-one?
The InChIKey is ZZPFGUNDOFBRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-2-3-4-5-9-8-12-7-6-10(9)11/h9H,2-8H2,1H3.
What are the key properties of 3-pentylthian-4-one?
3-pentylthian-4-one has a molecular weight of 186.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylthian-4-one is sourced from PubChem (CID 13168659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).