S-naphthalen-1-yl (E)-5-methylhex-3-enethioate

C17H18OS — CID 57382111

IUPACS-naphthalen-1-yl (E)-5-methylhex-3-enethioate
SMILESCC(C)/C=C/CC(=O)Sc1cccc2ccccc12
InChIInChI=1S/C17H18OS/c1-13(2)7-5-12-17(18)19-16-11-6-9-14-8-3-4-10-15(14)16/h3-11,13H,12H2,1-2H3/b7-5+
InChIKeyKGYOUZDXYTXHNW-FNORWQNLSA-N
MW270.40 g/mol
LogP5.06
Rot. Bonds4

About S-naphthalen-1-yl (E)-5-methylhex-3-enethioate

S-naphthalen-1-yl (E)-5-methylhex-3-enethioate (PubChem CID 57382111) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is S-naphthalen-1-yl (E)-5-methylhex-3-enethioate.

Molecular Properties

Compound NameS-naphthalen-1-yl (E)-5-methylhex-3-enethioate
PubChem CID57382111
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC NameS-naphthalen-1-yl (E)-5-methylhex-3-enethioate
SMILESCC(C)/C=C/CC(=O)Sc1cccc2ccccc12
InChIInChI=1S/C17H18OS/c1-13(2)7-5-12-17(18)19-16-11-6-9-14-8-3-4-10-15(14)16/h3-11,13H,12H2,1-2H3/b7-5+
InChIKeyKGYOUZDXYTXHNW-FNORWQNLSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 46892889
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2-[naphthalen-1-ylsulfanyl(sulfanyl)methylidene]propanedinitrile
CID 134966449
3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
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ethane;2-naphthalen-1-ylpropanoic acid
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1-(4-naphthalen-1-ylsulfanylphenyl)ethanone
CID 53343510
(1R,2R)-1-hydroxy-2-methyl-1-naphthalen-1-ylpentan-3-one
CID 14387515
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
3-naphthalen-1-ylbutanoic acid
CID 43211329
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CID 174889170

Frequently Asked Questions

What is the IUPAC name of S-naphthalen-1-yl (E)-5-methylhex-3-enethioate?
The IUPAC name of S-naphthalen-1-yl (E)-5-methylhex-3-enethioate (CID 57382111) is S-naphthalen-1-yl (E)-5-methylhex-3-enethioate.
What is the SMILES notation for S-naphthalen-1-yl (E)-5-methylhex-3-enethioate?
The canonical SMILES for S-naphthalen-1-yl (E)-5-methylhex-3-enethioate is CC(C)/C=C/CC(=O)Sc1cccc2ccccc12.
What is the InChIKey of S-naphthalen-1-yl (E)-5-methylhex-3-enethioate?
The InChIKey is KGYOUZDXYTXHNW-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18OS/c1-13(2)7-5-12-17(18)19-16-11-6-9-14-8-3-4-10-15(14)16/h3-11,13H,12H2,1-2H3/b7-5+.
What are the key properties of S-naphthalen-1-yl (E)-5-methylhex-3-enethioate?
S-naphthalen-1-yl (E)-5-methylhex-3-enethioate has a molecular weight of 270.40 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-1-yl (E)-5-methylhex-3-enethioate is sourced from PubChem (CID 57382111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).