4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol

C18H17NO4S — CID 56968615

IUPAC4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol
SMILESCSc1ccc(COCC#CC(O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO4S/c1-24-17-9-7-14(8-10-17)13-23-11-3-6-18(20)15-4-2-5-16(12-15)19(21)22/h2,4-5,7-10,12,18,20H,11,13H2,1H3
InChIKeyUXAFZMDWBSYVLT-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.57
Rot. Bonds6

About 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol

4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol (PubChem CID 56968615) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol
PubChem CID56968615
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol
SMILESCSc1ccc(COCC#CC(O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO4S/c1-24-17-9-7-14(8-10-17)13-23-11-3-6-18(20)15-4-2-5-16(12-15)19(21)22/h2,4-5,7-10,12,18,20H,11,13H2,1H3
InChIKeyUXAFZMDWBSYVLT-UHFFFAOYSA-N
XLogP3.57
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol
CID 56968385
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-nitro-3-[(1R)-1-[(4-nitrophenyl)methylsulfanyl]ethyl]benzene
CID 41258841
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol (CID 56968615) is 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol is CSc1ccc(COCC#CC(O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol?
The InChIKey is UXAFZMDWBSYVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-24-17-9-7-14(8-10-17)13-23-11-3-6-18(20)15-4-2-5-16(12-15)19(21)22/h2,4-5,7-10,12,18,20H,11,13H2,1H3.
What are the key properties of 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol?
4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol has a molecular weight of 343.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methoxy]-1-(3-nitrophenyl)but-2-yn-1-ol is sourced from PubChem (CID 56968615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).