S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate

C19H24OS — CID 19372189

IUPACS-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate
SMILESCSC(=O)c1ccc(C)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24OS/c1-12-3-4-16(18(20)21-2)8-17(12)19-9-13-5-14(10-19)7-15(6-13)11-19/h3-4,8,13-15H,5-7,9-11H2,1-2H3
InChIKeyJQAJZOSMVZMUFF-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.97
Rot. Bonds2

About S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate

S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate (PubChem CID 19372189) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate
PubChem CID19372189
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC NameS-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate
SMILESCSC(=O)c1ccc(C)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H24OS/c1-12-3-4-16(18(20)21-2)8-17(12)19-9-13-5-14(10-19)7-15(6-13)11-19/h3-4,8,13-15H,5-7,9-11H2,1-2H3
InChIKeyJQAJZOSMVZMUFF-UHFFFAOYSA-N
XLogP4.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate?
The IUPAC name of S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate (CID 19372189) is S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate.
What is the SMILES notation for S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate?
The canonical SMILES for S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate is CSC(=O)c1ccc(C)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate?
The InChIKey is JQAJZOSMVZMUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-12-3-4-16(18(20)21-2)8-17(12)19-9-13-5-14(10-19)7-15(6-13)11-19/h3-4,8,13-15H,5-7,9-11H2,1-2H3.
What are the key properties of S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate?
S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate has a molecular weight of 300.47 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-(1-adamantyl)-4-methylbenzenecarbothioate is sourced from PubChem (CID 19372189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).