S-[1-(4-methylphenyl)ethyl] benzenecarbothioate

C16H16OS — CID 15908737

IUPACS-[1-(4-methylphenyl)ethyl] benzenecarbothioate
SMILESCc1ccc(C(C)SC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-12-8-10-14(11-9-12)13(2)18-16(17)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyAFEIFRWKYLRAKF-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.63
Rot. Bonds3

About S-[1-(4-methylphenyl)ethyl] benzenecarbothioate

S-[1-(4-methylphenyl)ethyl] benzenecarbothioate (PubChem CID 15908737) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is S-[1-(4-methylphenyl)ethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[1-(4-methylphenyl)ethyl] benzenecarbothioate
PubChem CID15908737
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC NameS-[1-(4-methylphenyl)ethyl] benzenecarbothioate
SMILESCc1ccc(C(C)SC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H16OS/c1-12-8-10-14(11-9-12)13(2)18-16(17)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyAFEIFRWKYLRAKF-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
S-[(4-chlorophenyl)-hydroxymethyl] 4-methylbenzenecarbothioate
CID 143323138
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
N-methyl-N-[1-(4-methylphenyl)ethyl]benzamide
CID 60737715
S-(1-phenylethyl) 2-oxopropanethioate
CID 88562962
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
2-[[2,2-bis(benzoylsulfanyl)acetyl]amino]propanoic acid
CID 13322357

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-methylphenyl)ethyl] benzenecarbothioate?
The IUPAC name of S-[1-(4-methylphenyl)ethyl] benzenecarbothioate (CID 15908737) is S-[1-(4-methylphenyl)ethyl] benzenecarbothioate.
What is the SMILES notation for S-[1-(4-methylphenyl)ethyl] benzenecarbothioate?
The canonical SMILES for S-[1-(4-methylphenyl)ethyl] benzenecarbothioate is Cc1ccc(C(C)SC(=O)c2ccccc2)cc1.
What is the InChIKey of S-[1-(4-methylphenyl)ethyl] benzenecarbothioate?
The InChIKey is AFEIFRWKYLRAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-12-8-10-14(11-9-12)13(2)18-16(17)15-6-4-3-5-7-15/h3-11,13H,1-2H3.
What are the key properties of S-[1-(4-methylphenyl)ethyl] benzenecarbothioate?
S-[1-(4-methylphenyl)ethyl] benzenecarbothioate has a molecular weight of 256.37 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methylphenyl)ethyl] benzenecarbothioate is sourced from PubChem (CID 15908737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).