3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol

C16H23NOS2 — CID 103786463

IUPAC3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NC(Cc1cccs1)c1cccs1
InChIInChI=1S/C16H23NOS2/c1-12(2)14(7-8-18)17-15(16-6-4-10-20-16)11-13-5-3-9-19-13/h3-6,9-10,12,14-15,17-18H,7-8,11H2,1-2H3
InChIKeyJYUVGFKVJUVCFK-UHFFFAOYSA-N
MW309.50 g/mol
LogP4.09
Rot. Bonds8

About 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol

3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol (PubChem CID 103786463) has the molecular formula C16H23NOS2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol
PubChem CID103786463
Molecular FormulaC16H23NOS2
Molecular Weight309.50 g/mol
Exact Mass309.12
IUPAC Name3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol
SMILESCC(C)C(CCO)NC(Cc1cccs1)c1cccs1
InChIInChI=1S/C16H23NOS2/c1-12(2)14(7-8-18)17-15(16-6-4-10-20-16)11-13-5-3-9-19-13/h3-6,9-10,12,14-15,17-18H,7-8,11H2,1-2H3
InChIKeyJYUVGFKVJUVCFK-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol
CID 79254175
(2R)-2-(1,2-dithiophen-2-ylethylamino)propan-1-ol
CID 114986973
N-(1,2-dithiophen-2-ylethyl)-1-thiophen-2-ylpropan-2-amine
CID 43783115
2-(1,2-dithiophen-2-ylethylamino)propanamide
CID 43777142
3-[[cyclopropyl(thiophen-2-yl)methyl]amino]-4-methylpentan-1-ol
CID 113350086
1-cyclopropyl-N-(1,2-dithiophen-2-ylethyl)propan-2-amine
CID 63989311
N-(1,2-dithiophen-2-ylethyl)-1-methylsulfonylpropan-2-amine
CID 64629979
N-ethyl-1,2-dithiophen-2-ylethanamine
CID 43755169
N-(1-cyclohexylethyl)-1,2-dithiophen-2-ylethanamine
CID 63478173
N-[(1R)-1-cyclohexylethyl]-1,2-dithiophen-2-ylethanamine
CID 81391508
(3R)-3-[(3-methyl-1-thiophen-2-ylbutyl)amino]butan-1-ol
CID 103871621
3-[(2-methyl-1-thiophen-2-ylpropyl)amino]pentan-1-ol
CID 115888558

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol?
The IUPAC name of 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol (CID 103786463) is 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol.
What is the SMILES notation for 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol?
The canonical SMILES for 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol is CC(C)C(CCO)NC(Cc1cccs1)c1cccs1.
What is the InChIKey of 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol?
The InChIKey is JYUVGFKVJUVCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS2/c1-12(2)14(7-8-18)17-15(16-6-4-10-20-16)11-13-5-3-9-19-13/h3-6,9-10,12,14-15,17-18H,7-8,11H2,1-2H3.
What are the key properties of 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol?
3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol has a molecular weight of 309.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol is sourced from PubChem (CID 103786463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).