4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline

C14H18ClNO3S — CID 81201989

IUPAC4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
SMILESNc1ccc(Cl)c(S(=O)C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C14H18ClNO3S/c15-12-2-1-10(16)7-13(12)20(17)11-3-5-19-14(8-11)4-6-18-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyLXWDRUOISICHTB-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.37
Rot. Bonds2

About 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline

4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline (PubChem CID 81201989) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
PubChem CID81201989
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline
SMILESNc1ccc(Cl)c(S(=O)C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C14H18ClNO3S/c15-12-2-1-10(16)7-13(12)20(17)11-3-5-19-14(8-11)4-6-18-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyLXWDRUOISICHTB-UHFFFAOYSA-N
XLogP2.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)-4-fluoroaniline
CID 81183255
4-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81193131
4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 79912178
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
CID 81192876
5-chloro-2-(5-oxaspiro[3.5]nonan-8-ylsulfinyl)aniline
CID 81174592
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 82834479
3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)aniline
CID 81184824
3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
CID 81180805
N-[(4-aminophenyl)methyl]-N-methyl-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894065
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498
5-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)-2,3-dihydroinden-1-ol
CID 80562702
2,6-dioxaspiro[4.5]decan-9-yl 5-amino-2-fluorobenzoate
CID 79909001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline?
The IUPAC name of 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline (CID 81201989) is 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline.
What is the SMILES notation for 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline?
The canonical SMILES for 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline is Nc1ccc(Cl)c(S(=O)C2CCOC3(CCOC3)C2)c1.
What is the InChIKey of 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline?
The InChIKey is LXWDRUOISICHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c15-12-2-1-10(16)7-13(12)20(17)11-3-5-19-14(8-11)4-6-18-9-14/h1-2,7,11H,3-6,8-9,16H2.
What are the key properties of 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline?
4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline has a molecular weight of 315.82 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,6-dioxaspiro[4.5]decan-9-ylsulfinyl)aniline is sourced from PubChem (CID 81201989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).