3-anilino-2-(2-sulfanyloxybenzoyl)butanal

C17H17NO3S — CID 162530732

IUPAC3-anilino-2-(2-sulfanyloxybenzoyl)butanal
SMILESCC(Nc1ccccc1)C(C=O)C(=O)c1ccccc1OS
InChIInChI=1S/C17H17NO3S/c1-12(18-13-7-3-2-4-8-13)15(11-19)17(20)14-9-5-6-10-16(14)21-22/h2-12,15,18,22H,1H3
InChIKeyDCCOCDXMGKYXFH-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.41
Rot. Bonds7

About 3-anilino-2-(2-sulfanyloxybenzoyl)butanal

3-anilino-2-(2-sulfanyloxybenzoyl)butanal (PubChem CID 162530732) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-anilino-2-(2-sulfanyloxybenzoyl)butanal.

Molecular Properties

Compound Name3-anilino-2-(2-sulfanyloxybenzoyl)butanal
PubChem CID162530732
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-anilino-2-(2-sulfanyloxybenzoyl)butanal
SMILESCC(Nc1ccccc1)C(C=O)C(=O)c1ccccc1OS
InChIInChI=1S/C17H17NO3S/c1-12(18-13-7-3-2-4-8-13)15(11-19)17(20)14-9-5-6-10-16(14)21-22/h2-12,15,18,22H,1H3
InChIKeyDCCOCDXMGKYXFH-UHFFFAOYSA-N
XLogP3.41
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2-phenylbutanal
CID 155933998
3-anilinobutan-2-ol
CID 13494330
(2S)-2-anilinopropanethioic S-acid
CID 87999378
2-chlorooxybenzoic acid;dimethyl carbonate
CID 174925399
3-anilino-2-methylidenebutanal
CID 71490477
methyl (3R,4S)-4-(2-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712550
2-anilino-1-phenylpropan-1-one
CID 577481
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
methyl 2-anilinopropanoate
CID 3417283
acetaldehyde;2-anilinopropanoyl chloride
CID 174623203
1-anilinoethanol;hydrate
CID 173450384
1-(2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-one
CID 82100978

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(2-sulfanyloxybenzoyl)butanal?
The IUPAC name of 3-anilino-2-(2-sulfanyloxybenzoyl)butanal (CID 162530732) is 3-anilino-2-(2-sulfanyloxybenzoyl)butanal.
What is the SMILES notation for 3-anilino-2-(2-sulfanyloxybenzoyl)butanal?
The canonical SMILES for 3-anilino-2-(2-sulfanyloxybenzoyl)butanal is CC(Nc1ccccc1)C(C=O)C(=O)c1ccccc1OS.
What is the InChIKey of 3-anilino-2-(2-sulfanyloxybenzoyl)butanal?
The InChIKey is DCCOCDXMGKYXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12(18-13-7-3-2-4-8-13)15(11-19)17(20)14-9-5-6-10-16(14)21-22/h2-12,15,18,22H,1H3.
What are the key properties of 3-anilino-2-(2-sulfanyloxybenzoyl)butanal?
3-anilino-2-(2-sulfanyloxybenzoyl)butanal has a molecular weight of 315.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(2-sulfanyloxybenzoyl)butanal is sourced from PubChem (CID 162530732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).