1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol

C12H25NO2S — CID 107271968

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol
SMILESCCOCC(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C12H25NO2S/c1-4-15-10-11(14)9-13-6-5-12(2,3)16-8-7-13/h11,14H,4-10H2,1-3H3
InChIKeyHIUWHMYHVGPGMQ-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.60
Rot. Bonds5

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol (PubChem CID 107271968) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol
PubChem CID107271968
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol
SMILESCCOCC(O)CN1CCSC(C)(C)CC1
InChIInChI=1S/C12H25NO2S/c1-4-15-10-11(14)9-13-6-5-12(2,3)16-8-7-13/h11,14H,4-10H2,1-3H3
InChIKeyHIUWHMYHVGPGMQ-UHFFFAOYSA-N
XLogP1.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,4-dimethylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 63931924
(2R)-1-(2,2-dimethylthiomorpholin-4-yl)butan-2-ol
CID 130162029
1-(3-ethoxy-2-hydroxypropyl)piperidin-4-one
CID 63931756
(2S)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylpropan-2-amine
CID 130564074
1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
CID 107263200
1-(3-ethoxy-2-hydroxypropyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63932595
1-(4-butan-2-ylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 126514523
1-ethoxy-3-[4-(2-hydroxy-3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-2-ol
CID 86763990
1-(3,4-dimethylpyrrolidin-1-yl)-3-ethoxypropan-2-ol
CID 79038151
4-butyl-7,7-dimethyl-1,4-thiazepane
CID 130684561
2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103665
1-ethoxy-3-[4-(ethylaminomethyl)piperidin-1-yl]propan-2-ol
CID 63931587

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol (CID 107271968) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol is CCOCC(O)CN1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol?
The InChIKey is HIUWHMYHVGPGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-15-10-11(14)9-13-6-5-12(2,3)16-8-7-13/h11,14H,4-10H2,1-3H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol has a molecular weight of 247.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-ethoxypropan-2-ol is sourced from PubChem (CID 107271968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).