1,1-bis(butylsulfanyl)propan-2-one

C11H22OS2 — CID 12021382

IUPAC1,1-bis(butylsulfanyl)propan-2-one
SMILESCCCCSC(SCCCC)C(C)=O
InChIInChI=1S/C11H22OS2/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3
InChIKeyNYRJEOJAZOKDJR-UHFFFAOYSA-N
MW234.43 g/mol
LogP3.97
Rot. Bonds9

About 1,1-bis(butylsulfanyl)propan-2-one

1,1-bis(butylsulfanyl)propan-2-one (PubChem CID 12021382) has the molecular formula C11H22OS2 and a molecular weight of 234.43 g/mol. Its IUPAC name is 1,1-bis(butylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,1-bis(butylsulfanyl)propan-2-one
PubChem CID12021382
Molecular FormulaC11H22OS2
Molecular Weight234.43 g/mol
Exact Mass234.11
IUPAC Name1,1-bis(butylsulfanyl)propan-2-one
SMILESCCCCSC(SCCCC)C(C)=O
InChIInChI=1S/C11H22OS2/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3
InChIKeyNYRJEOJAZOKDJR-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(butylsulfanyl)propan-2-one?
The IUPAC name of 1,1-bis(butylsulfanyl)propan-2-one (CID 12021382) is 1,1-bis(butylsulfanyl)propan-2-one.
What is the SMILES notation for 1,1-bis(butylsulfanyl)propan-2-one?
The canonical SMILES for 1,1-bis(butylsulfanyl)propan-2-one is CCCCSC(SCCCC)C(C)=O.
What is the InChIKey of 1,1-bis(butylsulfanyl)propan-2-one?
The InChIKey is NYRJEOJAZOKDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS2/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3.
What are the key properties of 1,1-bis(butylsulfanyl)propan-2-one?
1,1-bis(butylsulfanyl)propan-2-one has a molecular weight of 234.43 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(butylsulfanyl)propan-2-one is sourced from PubChem (CID 12021382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).