2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone

C17H27Cl2NOS — CID 57158208

IUPAC2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone
SMILESCC1CCCCC12CN(C(=O)C(Cl)Cl)C1(CCCCC1C)S2
InChIInChI=1S/C17H27Cl2NOS/c1-12-7-3-5-9-16(12)11-20(15(21)14(18)19)17(22-16)10-6-4-8-13(17)2/h12-14H,3-11H2,1-2H3
InChIKeyUDRJITDIZJTTDP-UHFFFAOYSA-N
MW364.38 g/mol
LogP5.22
Rot. Bonds1

About 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone

2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone (PubChem CID 57158208) has the molecular formula C17H27Cl2NOS and a molecular weight of 364.38 g/mol. Its IUPAC name is 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone
PubChem CID57158208
Molecular FormulaC17H27Cl2NOS
Molecular Weight364.38 g/mol
Exact Mass363.12
IUPAC Name2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone
SMILESCC1CCCCC12CN(C(=O)C(Cl)Cl)C1(CCCCC1C)S2
InChIInChI=1S/C17H27Cl2NOS/c1-12-7-3-5-9-16(12)11-20(15(21)14(18)19)17(22-16)10-6-4-8-13(17)2/h12-14H,3-11H2,1-2H3
InChIKeyUDRJITDIZJTTDP-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2-dichloro-1-[(2S,5R)-4-(2,2-dichloroacetyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 840950
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CID 174622744
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
carbonic acid;1,2-dimethylcyclohexan-1-amine
CID 173050882
N-ethyl-2-methyl-1-propan-2-ylcyclohexane-1-carboxamide
CID 3016620
2,2-dichloro-1-(2-ethyl-2,5-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 23043343
carbamic acid;1,2-dimethylcyclohexan-1-amine
CID 175425918
2-methyl-1-propan-2-ylcyclohexan-1-ol
CID 19833595
methanol;1,1,2-trimethylcyclohexane
CID 70292509

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone?
The IUPAC name of 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone (CID 57158208) is 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone is CC1CCCCC12CN(C(=O)C(Cl)Cl)C1(CCCCC1C)S2.
What is the InChIKey of 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone?
The InChIKey is UDRJITDIZJTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NOS/c1-12-7-3-5-9-16(12)11-20(15(21)14(18)19)17(22-16)10-6-4-8-13(17)2/h12-14H,3-11H2,1-2H3.
What are the key properties of 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone?
2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone has a molecular weight of 364.38 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(5,9-dimethyl-7-thia-14-azadispiro[5.1.58.26]pentadecan-14-yl)ethanone is sourced from PubChem (CID 57158208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).