1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid

C16H18O3S — CID 175303082

IUPAC1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(O)CSc1cccc2ccccc12
InChIInChI=1S/C13H14OS.C3H4O2/c1-10(14)9-15-13-8-4-6-11-5-2-3-7-12(11)13;1-2-3(4)5/h2-8,10,14H,9H2,1H3;2H,1H2,(H,4,5)
InChIKeyJTLCBWPAFMMDOW-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.57
Rot. Bonds4

About 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid

1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid (PubChem CID 175303082) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid.

Molecular Properties

Compound Name1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
PubChem CID175303082
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
SMILESC=CC(=O)O.CC(O)CSc1cccc2ccccc12
InChIInChI=1S/C13H14OS.C3H4O2/c1-10(14)9-15-13-8-4-6-11-5-2-3-7-12(11)13;1-2-3(4)5/h2-8,10,14H,9H2,1H3;2H,1H2,(H,4,5)
InChIKeyJTLCBWPAFMMDOW-UHFFFAOYSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 57077168
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2-methyl-1-naphthalen-1-ylbut-3-en-1-ol
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2-(3-amino-2-methyl-3-oxopropyl)sulfanylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid?
The IUPAC name of 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid (CID 175303082) is 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid.
What is the SMILES notation for 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid?
The canonical SMILES for 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid is C=CC(=O)O.CC(O)CSc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid?
The InChIKey is JTLCBWPAFMMDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS.C3H4O2/c1-10(14)9-15-13-8-4-6-11-5-2-3-7-12(11)13;1-2-3(4)5/h2-8,10,14H,9H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid?
1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid has a molecular weight of 290.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid is sourced from PubChem (CID 175303082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).