3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine

C14H28N2OS — CID 107460087

IUPAC3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine
SMILESCC(CC1COCCN1)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H28N2OS/c1-12(10-13-11-17-8-5-15-13)16-6-4-14(2,3)18-9-7-16/h12-13,15H,4-11H2,1-3H3
InChIKeyDXDHRAJXDIZJAI-UHFFFAOYSA-N
MW272.46 g/mol
LogP1.97
Rot. Bonds3

About 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine

3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine (PubChem CID 107460087) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine.

Molecular Properties

Compound Name3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine
PubChem CID107460087
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine
SMILESCC(CC1COCCN1)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H28N2OS/c1-12(10-13-11-17-8-5-15-13)16-6-4-14(2,3)18-9-7-16/h12-13,15H,4-11H2,1-3H3
InChIKeyDXDHRAJXDIZJAI-UHFFFAOYSA-N
XLogP1.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(azetidin-1-yl)propyl]morpholine
CID 130548634
3-(2-methylpropyl)morpholine
CID 20811826
2-[1-(1-morpholin-3-ylpropan-2-yl)piperidin-3-yl]ethanol
CID 107229153
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
CID 107459661
4-(1-morpholin-3-ylpropan-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113462192
1-morpholin-3-yl-N-(2-thiomorpholin-4-ylethyl)propan-2-amine
CID 114173708
7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
CID 107455301
2-methyl-3-morpholin-3-ylpropanoic acid;hydrochloride
CID 90043742
2-morpholin-3-yl-1-(4-propan-2-ylphenyl)ethanamine
CID 116941456
3-(propan-2-yloxymethyl)morpholine
CID 59176321
N-methyl-1-morpholin-3-ylbutan-2-amine
CID 116956752

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine?
The IUPAC name of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine (CID 107460087) is 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine.
What is the SMILES notation for 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine?
The canonical SMILES for 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine is CC(CC1COCCN1)N1CCSC(C)(C)CC1.
What is the InChIKey of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine?
The InChIKey is DXDHRAJXDIZJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-12(10-13-11-17-8-5-15-13)16-6-4-14(2,3)18-9-7-16/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine?
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine has a molecular weight of 272.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]morpholine is sourced from PubChem (CID 107460087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).