S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate

C22H24Cl2O2S — CID 87972530

IUPACS-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)SC(=O)c2cccc(C)c2CCCCl)c1CCCCl
InChIInChI=1S/C22H24Cl2O2S/c1-15-7-3-9-19(17(15)11-5-13-23)21(25)27-22(26)20-10-4-8-16(2)18(20)12-6-14-24/h3-4,7-10H,5-6,11-14H2,1-2H3
InChIKeyKXDNNRVVTAZMAH-UHFFFAOYSA-N
MW423.41 g/mol
LogP6.36
Rot. Bonds8

About S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate

S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate (PubChem CID 87972530) has the molecular formula C22H24Cl2O2S and a molecular weight of 423.41 g/mol. Its IUPAC name is S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate
PubChem CID87972530
Molecular FormulaC22H24Cl2O2S
Molecular Weight423.41 g/mol
Exact Mass422.09
IUPAC NameS-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate
SMILESCc1cccc(C(=O)SC(=O)c2cccc(C)c2CCCCl)c1CCCCl
InChIInChI=1S/C22H24Cl2O2S/c1-15-7-3-9-19(17(15)11-5-13-23)21(25)27-22(26)20-10-4-8-16(2)18(20)12-6-14-24/h3-4,7-10H,5-6,11-14H2,1-2H3
InChIKeyKXDNNRVVTAZMAH-UHFFFAOYSA-N
XLogP6.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloropropyl)-1-fluoro-3-methylbenzene
CID 118802920
bis[2-(6-chlorohexyl)-3-hydroxyphenyl]methanone
CID 67067064
3-bromo-2-(3-chloropropyl)benzoic acid
CID 134625117
2-but-3-enyl-3-methylbenzamide
CID 141019627
2-(3-chloropropyl)-3-methylbenzonitrile
CID 118847834
2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
CID 118802856
N-[4-(2-chloroethyl)phenyl]-2,3-dimethylbenzamide
CID 114299174
nitroso 3-methyl-2-octylbenzoate
CID 174730391
bis(2-ethyl-3-methylphenyl)methanone
CID 141055739
3-chloropropyl 2-methylbenzoate
CID 101290040
3-methyl-2-(3-oxopentyl)benzoic acid
CID 151801998
1-(2-chloro-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792581

Frequently Asked Questions

What is the IUPAC name of S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate?
The IUPAC name of S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate (CID 87972530) is S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate.
What is the SMILES notation for S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate?
The canonical SMILES for S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate is Cc1cccc(C(=O)SC(=O)c2cccc(C)c2CCCCl)c1CCCCl.
What is the InChIKey of S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate?
The InChIKey is KXDNNRVVTAZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2O2S/c1-15-7-3-9-19(17(15)11-5-13-23)21(25)27-22(26)20-10-4-8-16(2)18(20)12-6-14-24/h3-4,7-10H,5-6,11-14H2,1-2H3.
What are the key properties of S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate?
S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate has a molecular weight of 423.41 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate is sourced from PubChem (CID 87972530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).