(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C17H21ClO2S — CID 115788360

IUPAC(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(Cl)cc(C(=O)C2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C17H21ClO2S/c1-12-8-14(10-15(18)9-12)16(19)13-2-5-20-17(11-13)3-6-21-7-4-17/h8-10,13H,2-7,11H2,1H3
InChIKeyKAILJJJUFGYJEY-UHFFFAOYSA-N
MW324.87 g/mol
LogP4.52
Rot. Bonds2

About (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115788360) has the molecular formula C17H21ClO2S and a molecular weight of 324.87 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID115788360
Molecular FormulaC17H21ClO2S
Molecular Weight324.87 g/mol
Exact Mass324.10
IUPAC Name(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESCc1cc(Cl)cc(C(=O)C2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C17H21ClO2S/c1-12-8-14(10-15(18)9-12)16(19)13-2-5-20-17(11-13)3-6-21-7-4-17/h8-10,13H,2-7,11H2,1H3
InChIKeyKAILJJJUFGYJEY-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 116581898
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433
(2-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79920949
(2,6-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788319
(2,5-dimethylfuran-3-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788424
(1-methylpyrazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79922079
(3-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912890
6-oxa-2-thiaspiro[4.5]decan-9-yl(pyrimidin-5-yl)methanone
CID 102923198
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
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-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 115788360) is (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is Cc1cc(Cl)cc(C(=O)C2CCOC3(CCSCC3)C2)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is KAILJJJUFGYJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2S/c1-12-8-14(10-15(18)9-12)16(19)13-2-5-20-17(11-13)3-6-21-7-4-17/h8-10,13H,2-7,11H2,1H3.
What are the key properties of (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 324.87 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115788360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).