(2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one

C14H16N2OS — CID 88917642

IUPAC(2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CC[C@H]1CC1CNC(=S)N1
InChIInChI=1S/C14H16N2OS/c17-13-10(7-11-8-15-14(18)16-11)6-5-9-3-1-2-4-12(9)13/h1-4,10-11H,5-8H2,(H2,15,16,18)/t10-,11?/m0/s1
InChIKeySOIZHXSEUSOISH-VUWPPUDQSA-N
MW260.36 g/mol
LogP1.67
Rot. Bonds2

About (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one

(2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 88917642) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID88917642
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CC[C@H]1CC1CNC(=S)N1
InChIInChI=1S/C14H16N2OS/c17-13-10(7-11-8-15-14(18)16-11)6-5-9-3-1-2-4-12(9)13/h1-4,10-11H,5-8H2,(H2,15,16,18)/t10-,11?/m0/s1
InChIKeySOIZHXSEUSOISH-VUWPPUDQSA-N
XLogP1.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 88917642) is (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CC[C@H]1CC1CNC(=S)N1.
What is the InChIKey of (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is SOIZHXSEUSOISH-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H16N2OS/c17-13-10(7-11-8-15-14(18)16-11)6-5-9-3-1-2-4-12(9)13/h1-4,10-11H,5-8H2,(H2,15,16,18)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one?
(2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 260.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-sulfanylideneimidazolidin-4-yl)methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 88917642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).