2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine

C10H21NO2S — CID 112704412

IUPAC2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine
SMILESCOC(CNCC1CCSCC1)OC
InChIInChI=1S/C10H21NO2S/c1-12-10(13-2)8-11-7-9-3-5-14-6-4-9/h9-11H,3-8H2,1-2H3
InChIKeyGMTHWALGCCCPRC-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.34
Rot. Bonds6

About 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine

2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine (PubChem CID 112704412) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine
PubChem CID112704412
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine
SMILESCOC(CNCC1CCSCC1)OC
InChIInChI=1S/C10H21NO2S/c1-12-10(13-2)8-11-7-9-3-5-14-6-4-9/h9-11H,3-8H2,1-2H3
InChIKeyGMTHWALGCCCPRC-UHFFFAOYSA-N
XLogP1.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxy-N-(oxolan-3-ylmethyl)ethanamine
CID 60815560
2,2-dimethoxy-N-(piperidin-3-ylmethyl)ethanamine
CID 80555810
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
N-(2,2-dimethoxyethyl)thiolan-3-amine
CID 60663265
N-(cyclopropylmethyl)-2-methoxypropan-1-amine
CID 91623791
2,2-dimethoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 79351877
2,2-dimethoxy-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 106024028
2-cyclopropyl-N-(cyclopropylmethyl)propan-1-amine
CID 78921560
2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101
N-(thian-4-ylmethyl)acetamide
CID 91415666
1-ethoxy-3-(thiolan-3-ylmethylamino)propan-2-ol
CID 107166431
2-methyl-1-(thian-4-ylmethylamino)butan-2-ol
CID 114493697

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine?
The IUPAC name of 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine (CID 112704412) is 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine.
What is the SMILES notation for 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine?
The canonical SMILES for 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine is COC(CNCC1CCSCC1)OC.
What is the InChIKey of 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine?
The InChIKey is GMTHWALGCCCPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-12-10(13-2)8-11-7-9-3-5-14-6-4-9/h9-11H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine?
2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine has a molecular weight of 219.35 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-N-(thian-4-ylmethyl)ethanamine is sourced from PubChem (CID 112704412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).