2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide

C18H25NO3S — CID 141025573

IUPAC2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide
SMILESCCC#COc1ccc(SC(CCCCCC)C(=O)NO)cc1
InChIInChI=1S/C18H25NO3S/c1-3-5-7-8-9-17(18(20)19-21)23-16-12-10-15(11-13-16)22-14-6-4-2/h10-13,17,21H,3-5,7-9H2,1-2H3,(H,19,20)
InChIKeyQTRVOTOHCJRHKG-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.37
Rot. Bonds9

About 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide

2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide (PubChem CID 141025573) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide.

Molecular Properties

Compound Name2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide
PubChem CID141025573
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide
SMILESCCC#COc1ccc(SC(CCCCCC)C(=O)NO)cc1
InChIInChI=1S/C18H25NO3S/c1-3-5-7-8-9-17(18(20)19-21)23-16-12-10-15(11-13-16)22-14-6-4-2/h10-13,17,21H,3-5,7-9H2,1-2H3,(H,19,20)
InChIKeyQTRVOTOHCJRHKG-UHFFFAOYSA-N
XLogP4.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-methoxyphenyl)sulfanyloctanoic acid
CID 129386650
N-hydroxy-2-[[1-(hydroxyamino)-1-oxononan-2-yl]disulfanyl]nonanamide
CID 88515625
2-(4-tert-butylphenyl)sulfanyl-N-(2,4,6-trimethoxyphenyl)octanamide
CID 14995488
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
2-[4-(pyridin-4-ylamino)phenyl]sulfanyloctanoic acid
CID 18416737
2-(4-piperidin-1-ylphenyl)sulfanyloctanoic acid
CID 18431257
N-hydroxy-2-naphthalen-2-yloxyundecanamide
CID 14032482
methyl 2-phenylsulfanylhexanoate
CID 12957041
4-(4-bromophenyl)sulfanyl-5-(hydroxyamino)-5-oxopentanoic acid
CID 18416890
2-hexyl-N-hydroxyoctanamide
CID 139661264
(2S)-N-hydroxy-2-[(R)-(4-methoxyphenyl)sulfinyl]octanamide
CID 11483818

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide?
The IUPAC name of 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide (CID 141025573) is 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide.
What is the SMILES notation for 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide?
The canonical SMILES for 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide is CCC#COc1ccc(SC(CCCCCC)C(=O)NO)cc1.
What is the InChIKey of 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide?
The InChIKey is QTRVOTOHCJRHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-3-5-7-8-9-17(18(20)19-21)23-16-12-10-15(11-13-16)22-14-6-4-2/h10-13,17,21H,3-5,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide?
2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide has a molecular weight of 335.47 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-1-ynoxyphenyl)sulfanyl-N-hydroxyoctanamide is sourced from PubChem (CID 141025573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).