1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione

C11H11ClO2S2 — CID 14895408

IUPAC1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione
SMILESCSC(SC)C(=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2S2/c1-15-11(16-2)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,11H,1-2H3
InChIKeyYTRYXAKZXHIZIU-UHFFFAOYSA-N
MW274.79 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione

1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione (PubChem CID 14895408) has the molecular formula C11H11ClO2S2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione
PubChem CID14895408
Molecular FormulaC11H11ClO2S2
Molecular Weight274.79 g/mol
Exact Mass273.99
IUPAC Name1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione
SMILESCSC(SC)C(=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2S2/c1-15-11(16-2)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,11H,1-2H3
InChIKeyYTRYXAKZXHIZIU-UHFFFAOYSA-N
XLogP3.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(hydroxy)methyl]-1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 97049733
(4-chlorobenzoyl)-trihydroxyphosphanium
CID 56622111
2-(4-chlorophenyl)-2-oxoacetate
CID 18626556
2-chloro-1-(4-chlorophenyl)prop-2-en-1-one;methanol
CID 143536672
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
4-chloro-N-propan-2-ylbenzamide
CID 24045
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
1-(4-chlorophenyl)-2-methoxyprop-2-en-1-one
CID 18981011
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
1-(4-chlorophenyl)-2-methylprop-2-en-1-one;N-methylmethanamine
CID 70493834
(2R)-2-chloro-1-(4-chlorophenyl)-2-fluoroethanone
CID 93494356
S-methyl (2E)-2-(4-chlorobenzoyl)penta-2,4-dienethioate
CID 10333170

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione?
The IUPAC name of 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione (CID 14895408) is 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione is CSC(SC)C(=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione?
The InChIKey is YTRYXAKZXHIZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S2/c1-15-11(16-2)10(14)9(13)7-3-5-8(12)6-4-7/h3-6,11H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione?
1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione has a molecular weight of 274.79 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3-bis(methylsulfanyl)propane-1,2-dione is sourced from PubChem (CID 14895408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).