[naphthalen-1-yl(phenyl)methyl] disulfanylformate

C18H14O2S2 — CID 163815998

IUPAC[naphthalen-1-yl(phenyl)methyl] disulfanylformate
SMILESO=C(OC(c1ccccc1)c1cccc2ccccc12)SS
InChIInChI=1S/C18H14O2S2/c19-18(22-21)20-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17,21H
InChIKeyNRJSVJCHUGVNMH-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.64
Rot. Bonds3

About [naphthalen-1-yl(phenyl)methyl] disulfanylformate

[naphthalen-1-yl(phenyl)methyl] disulfanylformate (PubChem CID 163815998) has the molecular formula C18H14O2S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [naphthalen-1-yl(phenyl)methyl] disulfanylformate.

Molecular Properties

Compound Name[naphthalen-1-yl(phenyl)methyl] disulfanylformate
PubChem CID163815998
Molecular FormulaC18H14O2S2
Molecular Weight326.44 g/mol
Exact Mass326.04
IUPAC Name[naphthalen-1-yl(phenyl)methyl] disulfanylformate
SMILESO=C(OC(c1ccccc1)c1cccc2ccccc12)SS
InChIInChI=1S/C18H14O2S2/c19-18(22-21)20-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17,21H
InChIKeyNRJSVJCHUGVNMH-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dinaphthalen-1-ylmethyl (2R)-2,3-diphenylpropanoate
CID 66739257
1-aminoethyl 2-naphthalen-1-yl-2-phenylacetate
CID 69049532
dinaphthalen-1-ylmethyl (2R)-2-phenoxypropanoate
CID 166440080
dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate
CID 102414342
dinaphthalen-1-ylmethyl (2R)-2-[methyl(diphenyl)silyl]propanoate
CID 134958177
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
methyl (2S,3S)-3-hydroxy-3-naphthalen-1-yl-2-phenylpropanoate
CID 10852177
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
[(2-chlorophenyl)-phenylmethyl] (2S)-2-methoxy-2-naphthalen-1-ylpropanoate
CID 102381389
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
dinaphthalen-1-ylmethyl (2R)-2-(2-chlorophenyl)propanoate
CID 121278698

Frequently Asked Questions

What is the IUPAC name of [naphthalen-1-yl(phenyl)methyl] disulfanylformate?
The IUPAC name of [naphthalen-1-yl(phenyl)methyl] disulfanylformate (CID 163815998) is [naphthalen-1-yl(phenyl)methyl] disulfanylformate.
What is the SMILES notation for [naphthalen-1-yl(phenyl)methyl] disulfanylformate?
The canonical SMILES for [naphthalen-1-yl(phenyl)methyl] disulfanylformate is O=C(OC(c1ccccc1)c1cccc2ccccc12)SS.
What is the InChIKey of [naphthalen-1-yl(phenyl)methyl] disulfanylformate?
The InChIKey is NRJSVJCHUGVNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S2/c19-18(22-21)20-17(14-8-2-1-3-9-14)16-12-6-10-13-7-4-5-11-15(13)16/h1-12,17,21H.
What are the key properties of [naphthalen-1-yl(phenyl)methyl] disulfanylformate?
[naphthalen-1-yl(phenyl)methyl] disulfanylformate has a molecular weight of 326.44 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [naphthalen-1-yl(phenyl)methyl] disulfanylformate is sourced from PubChem (CID 163815998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).