3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione

C18H30O4S2 — CID 122379701

IUPAC3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione
SMILESCC(=O)C(CSCCCCCCSCC(C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C18H30O4S2/c1-13(19)17(14(2)20)11-23-9-7-5-6-8-10-24-12-18(15(3)21)16(4)22/h17-18H,5-12H2,1-4H3
InChIKeyVSRUCLLMZFDAHT-UHFFFAOYSA-N
MW374.57 g/mol
LogP3.60
Rot. Bonds15

About 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione

3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione (PubChem CID 122379701) has the molecular formula C18H30O4S2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione
PubChem CID122379701
Molecular FormulaC18H30O4S2
Molecular Weight374.57 g/mol
Exact Mass374.16
IUPAC Name3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione
SMILESCC(=O)C(CSCCCCCCSCC(C(C)=O)C(C)=O)C(C)=O
InChIInChI=1S/C18H30O4S2/c1-13(19)17(14(2)20)11-23-9-7-5-6-8-10-24-12-18(15(3)21)16(4)22/h17-18H,5-12H2,1-4H3
InChIKeyVSRUCLLMZFDAHT-UHFFFAOYSA-N
XLogP3.60
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
ethyl 3-oxo-2-(propylsulfanylmethyl)butanoate
CID 138376815
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
10-propylsulfanyldecan-2-one
CID 158917708
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione?
The IUPAC name of 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione (CID 122379701) is 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione?
The canonical SMILES for 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione is CC(=O)C(CSCCCCCCSCC(C(C)=O)C(C)=O)C(C)=O.
What is the InChIKey of 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione?
The InChIKey is VSRUCLLMZFDAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S2/c1-13(19)17(14(2)20)11-23-9-7-5-6-8-10-24-12-18(15(3)21)16(4)22/h17-18H,5-12H2,1-4H3.
What are the key properties of 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione?
3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione has a molecular weight of 374.57 g/mol, XLogP of 3.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione is sourced from PubChem (CID 122379701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).