N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

C18H27NOS — CID 79900190

IUPACN-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(C)(C)c1ccccc1NC1CCOC2(CCSC2)C1
InChIInChI=1S/C18H27NOS/c1-17(2,3)15-6-4-5-7-16(15)19-14-8-10-20-18(12-14)9-11-21-13-18/h4-7,14,19H,8-13H2,1-3H3
InChIKeyGSUWKWKNGPYCET-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.45
Rot. Bonds2

About N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine

N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 79900190) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID79900190
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCC(C)(C)c1ccccc1NC1CCOC2(CCSC2)C1
InChIInChI=1S/C18H27NOS/c1-17(2,3)15-6-4-5-7-16(15)19-14-8-10-20-18(12-14)9-11-21-13-18/h4-7,14,19H,8-13H2,1-3H3
InChIKeyGSUWKWKNGPYCET-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 79900190) is N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is CC(C)(C)c1ccccc1NC1CCOC2(CCSC2)C1.
What is the InChIKey of N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is GSUWKWKNGPYCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-17(2,3)15-6-4-5-7-16(15)19-14-8-10-20-18(12-14)9-11-21-13-18/h4-7,14,19H,8-13H2,1-3H3.
What are the key properties of N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine?
N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 305.49 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79900190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).