(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone

C16H20ClNO2S — CID 116581898

IUPAC(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESNc1ccc(C(=O)C2CCOC3(CCSCC3)C2)cc1Cl
InChIInChI=1S/C16H20ClNO2S/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12H,3-8,10,18H2
InChIKeySWEMTUMDUKAZCF-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.80
Rot. Bonds2

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

(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (PubChem CID 116581898) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
PubChem CID116581898
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
SMILESNc1ccc(C(=O)C2CCOC3(CCSCC3)C2)cc1Cl
InChIInChI=1S/C16H20ClNO2S/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12H,3-8,10,18H2
InChIKeySWEMTUMDUKAZCF-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.80
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

(3,4-dichlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 81494502
(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
(3-chloro-5-methylphenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 115788360
(2-methyl-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 106754728
(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
(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
(3-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912890
(2-amino-5-methoxyphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 116602697

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone (CID 116581898) is (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is Nc1ccc(C(=O)C2CCOC3(CCSCC3)C2)cc1Cl.
What is the InChIKey of (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is SWEMTUMDUKAZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-20-16(10-12)4-7-21-8-5-16/h1-2,9,12H,3-8,10,18H2.
What are the key properties of (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone?
(4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 325.86 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 116581898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).