1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate

C18H21ClOS — CID 161397349

IUPAC1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(C)cc1.Cc1ccc(CCl)cc1
InChIInChI=1S/C10H12OS.C8H9Cl/c1-8-3-5-10(6-4-8)7-12-9(2)11;1-7-2-4-8(6-9)5-3-7/h3-6H,7H2,1-2H3;2-5H,6H2,1H3
InChIKeyVTTWGGHRHGSFPE-UHFFFAOYSA-N
MW320.89 g/mol
LogP5.51
Rot. Bonds3

About 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate

1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate (PubChem CID 161397349) has the molecular formula C18H21ClOS and a molecular weight of 320.89 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate.

Molecular Properties

Compound Name1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
PubChem CID161397349
Molecular FormulaC18H21ClOS
Molecular Weight320.89 g/mol
Exact Mass320.10
IUPAC Name1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
SMILESCC(=O)SCc1ccc(C)cc1.Cc1ccc(CCl)cc1
InChIInChI=1S/C10H12OS.C8H9Cl/c1-8-3-5-10(6-4-8)7-12-9(2)11;1-7-2-4-8(6-9)5-3-7/h3-6H,7H2,1-2H3;2-5H,6H2,1H3
InChIKeyVTTWGGHRHGSFPE-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.89
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
[4-(chloromethyl)phenyl]-(4-methylphenyl)methanone
CID 22000974
S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
CID 91715719
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
1-(chloromethyl)-4-[(4-methylphenyl)methyl]benzene
CID 22408145
S-benzyl ethanethioate;propanoic acid
CID 157378732
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
ethyl 2-[[4-(chloromethyl)phenyl]methylsulfanyl]acetate
CID 54075974
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate?
The IUPAC name of 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate (CID 161397349) is 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate.
What is the SMILES notation for 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate?
The canonical SMILES for 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate is CC(=O)SCc1ccc(C)cc1.Cc1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate?
The InChIKey is VTTWGGHRHGSFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS.C8H9Cl/c1-8-3-5-10(6-4-8)7-12-9(2)11;1-7-2-4-8(6-9)5-3-7/h3-6H,7H2,1-2H3;2-5H,6H2,1H3.
What are the key properties of 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate?
1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate has a molecular weight of 320.89 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate is sourced from PubChem (CID 161397349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).