2-benzylsulfanylnaphthalene-1-carbaldehyde

C18H14OS — CID 19007635

IUPAC2-benzylsulfanylnaphthalene-1-carbaldehyde
SMILESO=Cc1c(SCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C18H14OS/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyIQCMFBPCFQXXOC-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.94
Rot. Bonds4

About 2-benzylsulfanylnaphthalene-1-carbaldehyde

2-benzylsulfanylnaphthalene-1-carbaldehyde (PubChem CID 19007635) has the molecular formula C18H14OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-benzylsulfanylnaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-benzylsulfanylnaphthalene-1-carbaldehyde
PubChem CID19007635
Molecular FormulaC18H14OS
Molecular Weight278.38 g/mol
Exact Mass278.08
IUPAC Name2-benzylsulfanylnaphthalene-1-carbaldehyde
SMILESO=Cc1c(SCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C18H14OS/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyIQCMFBPCFQXXOC-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-phenylpentyl)naphthalene-1-carbaldehyde
CID 54567845
2-chloronaphthalene-1-carbaldehyde
CID 19065818
2-(2-phenylethoxy)naphthalene-1-carbaldehyde
CID 22687262
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048
benzyl 1-formylnaphthalene-2-sulfonate
CID 87370141
ethane;2-ethylnaphthalene-1-carbaldehyde
CID 91261169
2-methylnaphthalene-1-carbaldehyde;sulfane
CID 157328712
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
CID 5199420
ethane;2-ethenylnaphthalene-1-carbaldehyde
CID 91162051
azane;1-formylnaphthalene-2-sulfonic acid
CID 173322674

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylnaphthalene-1-carbaldehyde?
The IUPAC name of 2-benzylsulfanylnaphthalene-1-carbaldehyde (CID 19007635) is 2-benzylsulfanylnaphthalene-1-carbaldehyde.
What is the SMILES notation for 2-benzylsulfanylnaphthalene-1-carbaldehyde?
The canonical SMILES for 2-benzylsulfanylnaphthalene-1-carbaldehyde is O=Cc1c(SCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 2-benzylsulfanylnaphthalene-1-carbaldehyde?
The InChIKey is IQCMFBPCFQXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-benzylsulfanylnaphthalene-1-carbaldehyde?
2-benzylsulfanylnaphthalene-1-carbaldehyde has a molecular weight of 278.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylnaphthalene-1-carbaldehyde is sourced from PubChem (CID 19007635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).