1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione

C15H26O2S3 — CID 158630180

IUPAC1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione
SMILESCSCCCC(=O)CC(=O)CCCSC1CCC1SC
InChIInChI=1S/C15H26O2S3/c1-18-9-3-5-12(16)11-13(17)6-4-10-20-15-8-7-14(15)19-2/h14-15H,3-11H2,1-2H3
InChIKeyHZCBMTVWOCPNNR-UHFFFAOYSA-N
MW334.57 g/mol
LogP4.07
Rot. Bonds12

About 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione

1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione (PubChem CID 158630180) has the molecular formula C15H26O2S3 and a molecular weight of 334.57 g/mol. Its IUPAC name is 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione.

Molecular Properties

Compound Name1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione
PubChem CID158630180
Molecular FormulaC15H26O2S3
Molecular Weight334.57 g/mol
Exact Mass334.11
IUPAC Name1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione
SMILESCSCCCC(=O)CC(=O)CCCSC1CCC1SC
InChIInChI=1S/C15H26O2S3/c1-18-9-3-5-12(16)11-13(17)6-4-10-20-15-8-7-14(15)19-2/h14-15H,3-11H2,1-2H3
InChIKeyHZCBMTVWOCPNNR-UHFFFAOYSA-N
XLogP4.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione?
The IUPAC name of 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione (CID 158630180) is 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione.
What is the SMILES notation for 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione?
The canonical SMILES for 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione is CSCCCC(=O)CC(=O)CCCSC1CCC1SC.
What is the InChIKey of 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione?
The InChIKey is HZCBMTVWOCPNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O2S3/c1-18-9-3-5-12(16)11-13(17)6-4-10-20-15-8-7-14(15)19-2/h14-15H,3-11H2,1-2H3.
What are the key properties of 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione?
1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione has a molecular weight of 334.57 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-9-(2-methylsulfanylcyclobutyl)sulfanylnonane-4,6-dione is sourced from PubChem (CID 158630180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).