2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid

C27H28O3S — CID 57053288

IUPAC2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid
SMILESC=CCOc1ccc(C(=O)c2ccccc2C(=O)S)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O3S/c1-2-9-30-24-8-7-20(25(28)21-5-3-4-6-22(21)26(29)31)13-23(24)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-8,13,17-19H,1,9-12,14-16H2,(H,29,31)
InChIKeyAUNILYNLEHQASQ-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.02
Rot. Bonds7

About 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid

2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid (PubChem CID 57053288) has the molecular formula C27H28O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid
PubChem CID57053288
Molecular FormulaC27H28O3S
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid
SMILESC=CCOc1ccc(C(=O)c2ccccc2C(=O)S)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28O3S/c1-2-9-30-24-8-7-20(25(28)21-5-3-4-6-22(21)26(29)31)13-23(24)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-8,13,17-19H,1,9-12,14-16H2,(H,29,31)
InChIKeyAUNILYNLEHQASQ-UHFFFAOYSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethenyl 2-(1-adamantyl)benzoate
CID 67204703
N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 42576424
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
4-(1-adamantyl)-3-phenylmethoxybenzoyl chloride
CID 139908702
3-(1-adamantyl)-4-(2-methoxyethoxymethoxy)benzohydrazide;hydrazine;hydrate
CID 159220930
ethyl 4-[3-(1-adamantyl)-4-phenylmethoxybenzoyl]sulfanyl-3-methylbenzoate
CID 23577140
3-(1-adamantyl)-N-[4-(3-aminopropanoyl)phenyl]-4-methoxybenzamide
CID 67855044
4-[3-(1-adamantyl)-4-prop-2-enylbenzoyl]oxybenzoic acid
CID 67832924
4-[2-(1-adamantyl)phenoxy]butanoic acid
CID 21425155
1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
CID 70161219
[3-hydroxy-2-(2-hydroxyphenoxy)phenyl]-(4-prop-2-enoxyphenyl)methanone
CID 175988211
1-(1-adamantyl)-3,5-bis[2,4-bis(prop-2-enoxy)phenyl]adamantane
CID 68810316

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid?
The IUPAC name of 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid (CID 57053288) is 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid.
What is the SMILES notation for 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid?
The canonical SMILES for 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid is C=CCOc1ccc(C(=O)c2ccccc2C(=O)S)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid?
The InChIKey is AUNILYNLEHQASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3S/c1-2-9-30-24-8-7-20(25(28)21-5-3-4-6-22(21)26(29)31)13-23(24)27-14-17-10-18(15-27)12-19(11-17)16-27/h2-8,13,17-19H,1,9-12,14-16H2,(H,29,31).
What are the key properties of 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid?
2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid has a molecular weight of 432.59 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-4-prop-2-enoxybenzoyl]benzenecarbothioic S-acid is sourced from PubChem (CID 57053288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).