2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol

C17H23ClO4S — CID 95565048

IUPAC2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol
SMILESCC(C)(O)O[C@H]1C[C@H]2CS(=O)(=O)C[C@@]2(c2ccccc2)C[C@@H]1Cl
InChIInChI=1S/C17H23ClO4S/c1-16(2,19)22-15-8-13-10-23(20,21)11-17(13,9-14(15)18)12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14-,15-,17+/m0/s1
InChIKeyOQISDUCVCAAQID-QBYUYEEZSA-N
MW358.89 g/mol
LogP2.48
Rot. Bonds3

About 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol

2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol (PubChem CID 95565048) has the molecular formula C17H23ClO4S and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol
PubChem CID95565048
Molecular FormulaC17H23ClO4S
Molecular Weight358.89 g/mol
Exact Mass358.10
IUPAC Name2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol
SMILESCC(C)(O)O[C@H]1C[C@H]2CS(=O)(=O)C[C@@]2(c2ccccc2)C[C@@H]1Cl
InChIInChI=1S/C17H23ClO4S/c1-16(2,19)22-15-8-13-10-23(20,21)11-17(13,9-14(15)18)12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14-,15-,17+/m0/s1
InChIKeyOQISDUCVCAAQID-QBYUYEEZSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide
CID 90482706
(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide
CID 95565052
(3R,4S)-3,4-dibromo-3-phenylthiolane 1,1-dioxide
CID 7452579
tert-butyl N-benzyl-N-(3-methyl-4-phenyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 155112942
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
CID 51417806
cis-(1R,2S)-2-methyl-2-phenylcyclopropan-1-ol
CID 121227035
(1R)-1-(1-adamantyl)-1-phenylethanol
CID 7116226
(1R,2S,4R,5S)-8-[(2-methylpropan-2-yl)oxy]-3,3-diphenyltricyclo[3.2.1.02,4]octane
CID 12835312
(1R,4R,5R)-4-methyl-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073456
CID 169193090
CID 169193090
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol?
The IUPAC name of 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol (CID 95565048) is 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol.
What is the SMILES notation for 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol?
The canonical SMILES for 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol is CC(C)(O)O[C@H]1C[C@H]2CS(=O)(=O)C[C@@]2(c2ccccc2)C[C@@H]1Cl.
What is the InChIKey of 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol?
The InChIKey is OQISDUCVCAAQID-QBYUYEEZSA-N. The full InChI is InChI=1S/C17H23ClO4S/c1-16(2,19)22-15-8-13-10-23(20,21)11-17(13,9-14(15)18)12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14-,15-,17+/m0/s1.
What are the key properties of 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol?
2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol has a molecular weight of 358.89 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol is sourced from PubChem (CID 95565048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).