2,2-bis(ethylsulfanyl)-1-phenylethanone

C12H16OS2 — CID 12815307

IUPAC2,2-bis(ethylsulfanyl)-1-phenylethanone
SMILESCCSC(SCC)C(=O)c1ccccc1
InChIInChI=1S/C12H16OS2/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyBNKJLQUQVJSRDS-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.70
Rot. Bonds6

About 2,2-bis(ethylsulfanyl)-1-phenylethanone

2,2-bis(ethylsulfanyl)-1-phenylethanone (PubChem CID 12815307) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,2-bis(ethylsulfanyl)-1-phenylethanone.

Molecular Properties

Compound Name2,2-bis(ethylsulfanyl)-1-phenylethanone
PubChem CID12815307
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name2,2-bis(ethylsulfanyl)-1-phenylethanone
SMILESCCSC(SCC)C(=O)c1ccccc1
InChIInChI=1S/C12H16OS2/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3
InChIKeyBNKJLQUQVJSRDS-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acetophenone
CID 7410
1-Phenyl-1-propanone
CID 7148
Butyrophenone
CID 10315
S-methyl thiobenzoate
CID 80024
Heptanophenone
CID 74282
Hexanophenone
CID 70337
3,3-Bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 280923
Octanophenone
CID 74291
alpha-1,3-Dithiolan-2-ylidene-beta-oxobenzenepropanenitrile
CID 2819128
2-(Methylsulfonyl)acetophenone
CID 19457
S-(Phenylmethyl) benzenecarbothioate
CID 25954
2-[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid
CID 290218

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(ethylsulfanyl)-1-phenylethanone?
The IUPAC name of 2,2-bis(ethylsulfanyl)-1-phenylethanone (CID 12815307) is 2,2-bis(ethylsulfanyl)-1-phenylethanone.
What is the SMILES notation for 2,2-bis(ethylsulfanyl)-1-phenylethanone?
The canonical SMILES for 2,2-bis(ethylsulfanyl)-1-phenylethanone is CCSC(SCC)C(=O)c1ccccc1.
What is the InChIKey of 2,2-bis(ethylsulfanyl)-1-phenylethanone?
The InChIKey is BNKJLQUQVJSRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS2/c1-3-14-12(15-4-2)11(13)10-8-6-5-7-9-10/h5-9,12H,3-4H2,1-2H3.
What are the key properties of 2,2-bis(ethylsulfanyl)-1-phenylethanone?
2,2-bis(ethylsulfanyl)-1-phenylethanone has a molecular weight of 240.39 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(ethylsulfanyl)-1-phenylethanone is sourced from PubChem (CID 12815307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).