3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane

C17H31NOS — CID 86818442

IUPAC3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane
SMILESCSC1CCCCN(CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C17H31NOS/c1-20-16-7-3-6-12-18(14-16)13-15-8-11-17(19-15)9-4-2-5-10-17/h15-16H,2-14H2,1H3
InChIKeyNOHCVXTXNWKVKB-UHFFFAOYSA-N
MW297.51 g/mol
LogP4.09
Rot. Bonds3

About 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane

3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane (PubChem CID 86818442) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane.

Molecular Properties

Compound Name3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane
PubChem CID86818442
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane
SMILESCSC1CCCCN(CC2CCC3(CCCCC3)O2)C1
InChIInChI=1S/C17H31NOS/c1-20-16-7-3-6-12-18(14-16)13-15-8-11-17(19-15)9-4-2-5-10-17/h15-16H,2-14H2,1H3
InChIKeyNOHCVXTXNWKVKB-UHFFFAOYSA-N
XLogP4.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane with MolForge

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Related Compounds

1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-ol
CID 102848137
3-chloro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
CID 102900770
1-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-4-carboxylic acid
CID 102899119
1-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-3-carboximidamide
CID 102898330
3-ethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
CID 102901669
2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 102899235
2-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-3-yl]ethanamine
CID 102899408
3,3-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
CID 102901662
2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 102901027
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-4-ol
CID 102900018
5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 102848065
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 102899178

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane?
The IUPAC name of 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane (CID 86818442) is 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane.
What is the SMILES notation for 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane?
The canonical SMILES for 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane is CSC1CCCCN(CC2CCC3(CCCCC3)O2)C1.
What is the InChIKey of 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane?
The InChIKey is NOHCVXTXNWKVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-20-16-7-3-6-12-18(14-16)13-15-8-11-17(19-15)9-4-2-5-10-17/h15-16H,2-14H2,1H3.
What are the key properties of 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane?
3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane has a molecular weight of 297.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)azepane is sourced from PubChem (CID 86818442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).