1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one

C16H18Cl2OS — CID 68934173

IUPAC1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIInChI=1S/C16H18Cl2OS/c1-2-14(19)16-11(8-10-4-6-15(16)20-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,15-16H,2,4,6,8H2,1H3/t10?,11-,15+,16-/m1/s1
InChIKeyDPJKYUWBSILWKP-DZTJHPTCSA-N
MW329.29 g/mol
LogP5.34
Rot. Bonds3

About 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68934173) has the molecular formula C16H18Cl2OS and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68934173
Molecular FormulaC16H18Cl2OS
Molecular Weight329.29 g/mol
Exact Mass328.05
IUPAC Name1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIInChI=1S/C16H18Cl2OS/c1-2-14(19)16-11(8-10-4-6-15(16)20-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,15-16H,2,4,6,8H2,1H3/t10?,11-,15+,16-/m1/s1
InChIKeyDPJKYUWBSILWKP-DZTJHPTCSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.29
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one with MolForge

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Related Compounds

1-[(1R,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propan-1-one
CID 68930465
1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68926635
5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
CID 53322836
(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683783
1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
2-[2-[3-[(1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-2-propanoyl-8-azabicyclo[3.2.1]octan-8-yl]propyl-(2-sulfidoethyl)amino]acetyl]azanidylethanethiolate;oxo(99Tc)technetium-99(3+)
CID 11828465
(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
N-(2-amino-2-methylpropyl)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119627426
[2-(3,4-dichlorophenyl)cyclobutyl]methanethiol
CID 174261126
3-(3,4-dichlorophenyl)-2-ethylcyclobutan-1-amine
CID 81415877
methyl (2S,3R)-3-(3,4-dichlorophenyl)-7-methoxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 57053187

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68934173) is 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2.
What is the InChIKey of 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is DPJKYUWBSILWKP-DZTJHPTCSA-N. The full InChI is InChI=1S/C16H18Cl2OS/c1-2-14(19)16-11(8-10-4-6-15(16)20-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,15-16H,2,4,6,8H2,1H3/t10?,11-,15+,16-/m1/s1.
What are the key properties of 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 329.29 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68934173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).