phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate

C17H16O2S — CID 87904940

IUPACphenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate
SMILESO=C(Oc1ccccc1)C(S)C1CCc2ccccc21
InChIInChI=1S/C17H16O2S/c18-17(19-13-7-2-1-3-8-13)16(20)15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16,20H,10-11H2
InChIKeyUSMWSOPKRBFXHD-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.62
Rot. Bonds3

About phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate

phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate (PubChem CID 87904940) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate.

Molecular Properties

Compound Namephenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate
PubChem CID87904940
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Namephenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate
SMILESO=C(Oc1ccccc1)C(S)C1CCc2ccccc21
InChIInChI=1S/C17H16O2S/c18-17(19-13-7-2-1-3-8-13)16(20)15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16,20H,10-11H2
InChIKeyUSMWSOPKRBFXHD-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-1-yl)-3-sulfanylpropanamide
CID 91339808
1-(2,3-dihydro-1H-inden-1-yl)ethanesulfonamide
CID 67418342
1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 23332534
methyl 2-(diaminomethylideneamino)-2-(2,3-dihydro-1H-inden-1-yl)acetate
CID 175240228
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 51358311
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
1-(2,3-dihydro-1H-inden-1-yl)propan-1-ol
CID 18690782
diphenyl 2-cyclopentylpropanedioate
CID 102478722
1-(2,3-dihydro-1H-inden-1-yl)-2-phenylethanamine
CID 65405904
methyl 2-(2,3-dihydro-1H-inden-1-yl)-2-(prop-2-enoylamino)acetate
CID 146103253
2,3-dihydro-1H-inden-1-yl-(3-methoxyphenyl)methanamine
CID 65412498

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate?
The IUPAC name of phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate (CID 87904940) is phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate.
What is the SMILES notation for phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate?
The canonical SMILES for phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate is O=C(Oc1ccccc1)C(S)C1CCc2ccccc21.
What is the InChIKey of phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate?
The InChIKey is USMWSOPKRBFXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c18-17(19-13-7-2-1-3-8-13)16(20)15-11-10-12-6-4-5-9-14(12)15/h1-9,15-16,20H,10-11H2.
What are the key properties of phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate?
phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate has a molecular weight of 284.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2,3-dihydro-1H-inden-1-yl)-2-sulfanylacetate is sourced from PubChem (CID 87904940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).