N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine

C14H27NOS2 — CID 115387957

IUPACN-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(C1CCOCC1)C1SCCSC1CC
InChIInChI=1S/C14H27NOS2/c1-3-12-14(18-10-9-17-12)13(15-4-2)11-5-7-16-8-6-11/h11-15H,3-10H2,1-2H3
InChIKeyCSGMTEHCYMORID-UHFFFAOYSA-N
MW289.51 g/mol
LogP3.02
Rot. Bonds5

About N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine

N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 115387957) has the molecular formula C14H27NOS2 and a molecular weight of 289.51 g/mol. Its IUPAC name is N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine
PubChem CID115387957
Molecular FormulaC14H27NOS2
Molecular Weight289.51 g/mol
Exact Mass289.15
IUPAC NameN-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(C1CCOCC1)C1SCCSC1CC
InChIInChI=1S/C14H27NOS2/c1-3-12-14(18-10-9-17-12)13(15-4-2)11-5-7-16-8-6-11/h11-15H,3-10H2,1-2H3
InChIKeyCSGMTEHCYMORID-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)-N-propylpropan-1-amine
CID 79908395
3,3,3-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914175
N-ethyl-3,3,3-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 79914823
N-ethyl-4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 79954723
4,4,4-trifluoro-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 79954930
3-(2,2-difluoroethoxy)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 103149320
N-[2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethyl]propan-1-amine
CID 103516941
N-ethyl-2,2-difluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 103516942
N-ethyl-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 105018005
N-[2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethyl]propan-1-amine
CID 105018048
3-[5-(Thian-3-yl)oxan-3-yl]piperidine
CID 130360612
2-(Oxan-3-yl)thiomorpholine
CID 132187133

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine (CID 115387957) is N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine is CCNC(C1CCOCC1)C1SCCSC1CC.
What is the InChIKey of N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is CSGMTEHCYMORID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NOS2/c1-3-12-14(18-10-9-17-12)13(15-4-2)11-5-7-16-8-6-11/h11-15H,3-10H2,1-2H3.
What are the key properties of N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine?
N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine has a molecular weight of 289.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1,4-dithian-2-yl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 115387957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).