4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole

C11H17N3OS — CID 125420580

IUPAC4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole
SMILESc1n[nH]nc1S[C@@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C11H17N3OS/c1-2-5-11(4-1)7-9(3-6-15-11)16-10-8-12-14-13-10/h8-9H,1-7H2,(H,12,13,14)/t9-/m1/s1
InChIKeyRVSKDTXUNHYMEC-SECBINFHSA-N
MW239.34 g/mol
LogP2.39
Rot. Bonds2

About 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole

4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole (PubChem CID 125420580) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole.

Molecular Properties

Compound Name4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole
PubChem CID125420580
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole
SMILESc1n[nH]nc1S[C@@H]1CCOC2(CCCC2)C1
InChIInChI=1S/C11H17N3OS/c1-2-5-11(4-1)7-9(3-6-15-11)16-10-8-12-14-13-10/h8-9H,1-7H2,(H,12,13,14)/t9-/m1/s1
InChIKeyRVSKDTXUNHYMEC-SECBINFHSA-N
XLogP2.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)pyridine-4-carboxylic acid
CID 79904505
6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 104590105
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)benzoic acid
CID 79904708
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine
CID 79909287
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350

Frequently Asked Questions

What is the IUPAC name of 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole?
The IUPAC name of 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole (CID 125420580) is 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole.
What is the SMILES notation for 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole?
The canonical SMILES for 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole is c1n[nH]nc1S[C@@H]1CCOC2(CCCC2)C1.
What is the InChIKey of 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole?
The InChIKey is RVSKDTXUNHYMEC-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-2-5-11(4-1)7-9(3-6-15-11)16-10-8-12-14-13-10/h8-9H,1-7H2,(H,12,13,14)/t9-/m1/s1.
What are the key properties of 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole?
4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole has a molecular weight of 239.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9R)-6-oxaspiro[4.5]decan-9-yl]sulfanyl]-2H-triazole is sourced from PubChem (CID 125420580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).