(1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C17H31NO2S — CID 116767455

IUPAC(1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCOC1(C(N)C2CCOC3(CCSC3)C2)CCCC(C)C1
InChIInChI=1S/C17H31NO2S/c1-13-4-3-6-17(10-13,19-2)15(18)14-5-8-20-16(11-14)7-9-21-12-16/h13-15H,3-12,18H2,1-2H3
InChIKeyFPHOZSGOWQOCOF-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.21
Rot. Bonds3

About (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

(1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 116767455) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name(1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID116767455
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name(1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCOC1(C(N)C2CCOC3(CCSC3)C2)CCCC(C)C1
InChIInChI=1S/C17H31NO2S/c1-13-4-3-6-17(10-13,19-2)15(18)14-5-8-20-16(11-14)7-9-21-12-16/h13-15H,3-12,18H2,1-2H3
InChIKeyFPHOZSGOWQOCOF-UHFFFAOYSA-N
XLogP3.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-methoxycyclopentyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 104610599
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79915157
2-ethyl-2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butan-1-amine
CID 116760457
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-2-propan-2-yloxyethanamine
CID 105170685
1,9-dioxaspiro[5.5]undecan-4-yl-(4-methoxyoxan-4-yl)methanamine
CID 116764435
2,2-difluoro-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 103516939
(4-methoxyoxan-4-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanamine
CID 116764461
(4-methylthiadiazol-5-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105170777
2-methoxy-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pentan-1-amine
CID 116718432
2-ethoxy-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-amine
CID 116726119
cyclobutyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79921485
2,6-dioxaspiro[4.5]decan-9-yl-(4-methoxyoxan-4-yl)methanamine
CID 116764369

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 116767455) is (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is COC1(C(N)C2CCOC3(CCSC3)C2)CCCC(C)C1.
What is the InChIKey of (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is FPHOZSGOWQOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-13-4-3-6-17(10-13,19-2)15(18)14-5-8-20-16(11-14)7-9-21-12-16/h13-15H,3-12,18H2,1-2H3.
What are the key properties of (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
(1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 313.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methylcyclohexyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 116767455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).