1-(3-oxopentylsulfanyl)pentan-3-one

C10H18O2S — CID 15238666

IUPAC1-(3-oxopentylsulfanyl)pentan-3-one
SMILESCCC(=O)CCSCCC(=O)CC
InChIInChI=1S/C10H18O2S/c1-3-9(11)5-7-13-8-6-10(12)4-2/h3-8H2,1-2H3
InChIKeyNFJURDPNAVPBHW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.46
Rot. Bonds8

About 1-(3-oxopentylsulfanyl)pentan-3-one

1-(3-oxopentylsulfanyl)pentan-3-one (PubChem CID 15238666) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-(3-oxopentylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name1-(3-oxopentylsulfanyl)pentan-3-one
PubChem CID15238666
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-(3-oxopentylsulfanyl)pentan-3-one
SMILESCCC(=O)CCSCCC(=O)CC
InChIInChI=1S/C10H18O2S/c1-3-9(11)5-7-13-8-6-10(12)4-2/h3-8H2,1-2H3
InChIKeyNFJURDPNAVPBHW-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(methyldisulfanyl)pentan-3-one
CID 91237691
hexacosane-3,6,9,12,15,18,21,24-octone
CID 175857763
heptadecane-3,7,11,15-tetrone
CID 160942813
1-hydroxy-5-[2-[5-[2-(5-hydroxy-3-oxopentyl)sulfanylethylsulfanyl]-3-oxopentyl]sulfanylethylsulfanyl]pentan-3-one
CID 57196981
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
1-(3-oxopentyldisulfanyl)undecan-3-one
CID 159485018
triethyl(3-oxopentyl)azanium
CID 135052891
methane;undecane-3,9-dione
CID 158816586
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
ethyl(dimethyl)silane;1-trimethylsilylpentan-3-one
CID 161255717
heptane-3,5-dione;bis(hexan-3-one)
CID 161435839

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxopentylsulfanyl)pentan-3-one?
The IUPAC name of 1-(3-oxopentylsulfanyl)pentan-3-one (CID 15238666) is 1-(3-oxopentylsulfanyl)pentan-3-one.
What is the SMILES notation for 1-(3-oxopentylsulfanyl)pentan-3-one?
The canonical SMILES for 1-(3-oxopentylsulfanyl)pentan-3-one is CCC(=O)CCSCCC(=O)CC.
What is the InChIKey of 1-(3-oxopentylsulfanyl)pentan-3-one?
The InChIKey is NFJURDPNAVPBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-9(11)5-7-13-8-6-10(12)4-2/h3-8H2,1-2H3.
What are the key properties of 1-(3-oxopentylsulfanyl)pentan-3-one?
1-(3-oxopentylsulfanyl)pentan-3-one has a molecular weight of 202.32 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxopentylsulfanyl)pentan-3-one is sourced from PubChem (CID 15238666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).