1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one

C16H14Cl2OS — CID 22049857

IUPAC1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one
SMILESCC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2OS/c1-11(19)10-20-16(12-2-6-14(17)7-3-12)13-4-8-15(18)9-5-13/h2-9,16H,10H2,1H3
InChIKeyMQFQYGPNAGZCDT-UHFFFAOYSA-N
MW325.26 g/mol
LogP5.41
Rot. Bonds5

About 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one

1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one (PubChem CID 22049857) has the molecular formula C16H14Cl2OS and a molecular weight of 325.26 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one
PubChem CID22049857
Molecular FormulaC16H14Cl2OS
Molecular Weight325.26 g/mol
Exact Mass324.01
IUPAC Name1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one
SMILESCC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2OS/c1-11(19)10-20-16(12-2-6-14(17)7-3-12)13-4-8-15(18)9-5-13/h2-9,16H,10H2,1H3
InChIKeyMQFQYGPNAGZCDT-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.26
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-hydroxyphenyl)-phenylmethyl]sulfanylpropan-2-one
CID 142273294
ethane;1-[(4-hydroxyphenyl)-phenylmethyl]sulfanylpropan-2-one
CID 142273293
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-hydroxypropyl)acetamide
CID 78856326
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
CID 7752645
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 51139553
2-[2-[2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 135680055
N-[3-[[2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanylacetyl]amino]propyl]-2-methylpropanamide
CID 97077393
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 47003851

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one (CID 22049857) is 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one is CC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one?
The InChIKey is MQFQYGPNAGZCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2OS/c1-11(19)10-20-16(12-2-6-14(17)7-3-12)13-4-8-15(18)9-5-13/h2-9,16H,10H2,1H3.
What are the key properties of 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one?
1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one has a molecular weight of 325.26 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one is sourced from PubChem (CID 22049857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).