(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C16H18Cl2O2S — CID 81494502

IUPAC(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H18Cl2O2S/c17-13-2-1-11(9-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12H,3-8,10H2
InChIKeyQOLGBPAIQYVRKY-UHFFFAOYSA-N
MW345.29 g/mol
LogP4.87
Rot. Bonds2

About (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 81494502) has the molecular formula C16H18Cl2O2S and a molecular weight of 345.29 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID81494502
Molecular FormulaC16H18Cl2O2S
Molecular Weight345.29 g/mol
Exact Mass344.04
IUPAC Name(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H18Cl2O2S/c17-13-2-1-11(9-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12H,3-8,10H2
InChIKeyQOLGBPAIQYVRKY-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079
(3-iodophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788182
furan-3-yl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 79921246

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 81494502) is (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is O=C(c1ccc(Cl)c(Cl)c1)C1CCOC2(CCSCC2)C1.
What is the InChIKey of (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is QOLGBPAIQYVRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O2S/c17-13-2-1-11(9-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12H,3-8,10H2.
What are the key properties of (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 345.29 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 81494502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).