S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate

C17H15Cl3O2S — CID 18848365

IUPACS-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate
SMILESCCCCOc1c(Cl)cc(C(=O)Sc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H15Cl3O2S/c1-2-3-8-22-16-14(19)9-11(10-15(16)20)17(21)23-13-6-4-12(18)5-7-13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyATMVJXUPXTVGGW-UHFFFAOYSA-N
MW389.73 g/mol
LogP6.76
Rot. Bonds6

About S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate

S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate (PubChem CID 18848365) has the molecular formula C17H15Cl3O2S and a molecular weight of 389.73 g/mol. Its IUPAC name is S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate
PubChem CID18848365
Molecular FormulaC17H15Cl3O2S
Molecular Weight389.73 g/mol
Exact Mass387.99
IUPAC NameS-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate
SMILESCCCCOc1c(Cl)cc(C(=O)Sc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H15Cl3O2S/c1-2-3-8-22-16-14(19)9-11(10-15(16)20)17(21)23-13-6-4-12(18)5-7-13/h4-7,9-10H,2-3,8H2,1H3
InChIKeyATMVJXUPXTVGGW-UHFFFAOYSA-N
XLogP6.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.73
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
3,5-dichloro-N-(4-chlorophenyl)-4-heptoxybenzamide
CID 18848534
S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
4-butoxy-3,5-dichlorophenol
CID 91234331
[(2S,3R)-3-(4-butoxy-3,5-dichlorobenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 4-butoxy-3,5-dichlorobenzoate
CID 71127936
4-butoxy-3,5-dichloro-N-(3,4-dichlorophenyl)benzamide
CID 18848325
(4-methoxyphenyl) 3,5-dichloro-4-pentoxybenzoate
CID 18848445
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
S-(4-chlorophenyl) decanethioate
CID 71395565
3,5-dichloro-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-hexoxybenzamide
CID 18864880
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate?
The IUPAC name of S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate (CID 18848365) is S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate.
What is the SMILES notation for S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate?
The canonical SMILES for S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate is CCCCOc1c(Cl)cc(C(=O)Sc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate?
The InChIKey is ATMVJXUPXTVGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3O2S/c1-2-3-8-22-16-14(19)9-11(10-15(16)20)17(21)23-13-6-4-12(18)5-7-13/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate?
S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate has a molecular weight of 389.73 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate is sourced from PubChem (CID 18848365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).