4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol

C14H15NOS — CID 112595981

IUPAC4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol
SMILESNC/C=C/CSc1ccc(O)c2ccccc12
InChIInChI=1S/C14H15NOS/c15-9-3-4-10-17-14-8-7-13(16)11-5-1-2-6-12(11)14/h1-8,16H,9-10,15H2/b4-3+
InChIKeyMYZIOJIWWPFDIP-ONEGZZNKSA-N
MW245.35 g/mol
LogP3.15
Rot. Bonds4

About 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol

4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol (PubChem CID 112595981) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol.

Molecular Properties

Compound Name4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol
PubChem CID112595981
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol
SMILESNC/C=C/CSc1ccc(O)c2ccccc12
InChIInChI=1S/C14H15NOS/c15-9-3-4-10-17-14-8-7-13(16)11-5-1-2-6-12(11)14/h1-8,16H,9-10,15H2/b4-3+
InChIKeyMYZIOJIWWPFDIP-ONEGZZNKSA-N
XLogP3.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 113436442
4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol
CID 112596012
4-(2-chloroprop-2-enylsulfanyl)naphthalen-1-ol
CID 112596094
potassium trifluoro-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]boranuide
CID 112596223
4-(4-hydroxynaphthalen-1-yl)sulfanylbutanehydrazide
CID 112596217
methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
CID 115945081
4-[2-(2-methoxyethoxy)ethylsulfanyl]naphthalen-1-ol
CID 112596118
3-(4-hydroxynaphthalen-1-yl)sulfanylpropanehydrazide
CID 112596219
4-[(2,6-dichlorophenyl)methylsulfanyl]naphthalen-1-ol
CID 115945221
4-(2-methylsulfonylethylsulfanyl)naphthalen-1-ol
CID 112596009
2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione
CID 130649551
3-[(E)-4-aminobut-2-enyl]sulfanylphenol
CID 104590010

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol?
The IUPAC name of 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol (CID 112595981) is 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol.
What is the SMILES notation for 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol?
The canonical SMILES for 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol is NC/C=C/CSc1ccc(O)c2ccccc12.
What is the InChIKey of 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol?
The InChIKey is MYZIOJIWWPFDIP-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H15NOS/c15-9-3-4-10-17-14-8-7-13(16)11-5-1-2-6-12(11)14/h1-8,16H,9-10,15H2/b4-3+.
What are the key properties of 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol?
4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol has a molecular weight of 245.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-aminobut-2-enyl]sulfanylnaphthalen-1-ol is sourced from PubChem (CID 112595981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).