3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol

C16H29NOS2 — CID 82074530

IUPAC3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol
SMILESCCCCN(CC)CCC(O)c1ccc(SC(C)C)s1
InChIInChI=1S/C16H29NOS2/c1-5-7-11-17(6-2)12-10-14(18)15-8-9-16(20-15)19-13(3)4/h8-9,13-14,18H,5-7,10-12H2,1-4H3
InChIKeyOWQYNISSEFSMLA-UHFFFAOYSA-N
MW315.55 g/mol
LogP4.79
Rot. Bonds10

About 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol

3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol (PubChem CID 82074530) has the molecular formula C16H29NOS2 and a molecular weight of 315.55 g/mol. Its IUPAC name is 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol
PubChem CID82074530
Molecular FormulaC16H29NOS2
Molecular Weight315.55 g/mol
Exact Mass315.17
IUPAC Name3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol
SMILESCCCCN(CC)CCC(O)c1ccc(SC(C)C)s1
InChIInChI=1S/C16H29NOS2/c1-5-7-11-17(6-2)12-10-14(18)15-8-9-16(20-15)19-13(3)4/h8-9,13-14,18H,5-7,10-12H2,1-4H3
InChIKeyOWQYNISSEFSMLA-UHFFFAOYSA-N
XLogP4.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (-)-
CID 10095047
(1S)-3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol
CID 9964277
3-(N-Methylamino)-1-(2-thienyl)-1-propanol, (+)-
CID 10171275
3-(Methylamino)-1-(thiophen-2-yl)propan-1-ol
CID 10214420
3-(Dimethylamino)-1-(2-thienyl)-1-propanol
CID 11586409
2-Thiophenemethanol, alpha-(1-(isopropylamino)ethyl)-, hydrochloride
CID 208074
2-Thiophenemethanol, alpha-(1-(sec-butylamino)ethyl)-, hydrochloride
CID 208080
4-Piperidinol, 1-butyl-4-(2-thienyl)-, hydrochloride
CID 3048608
Ammonium, (3-hydroxy-3-(2-thienyl)-5-hexenyl)trimethyl-, iodide
CID 6433323
3-Amino-1-(thiophen-2-yl)butan-1-ol
CID 66989084
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-thiophen-2-ylpropan-1-ol
CID 66572277
(R)-3-(Dimethylamino)-1-(thiophen-2-yl)propan-1-ol
CID 10103884

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol?
The IUPAC name of 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol (CID 82074530) is 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol.
What is the SMILES notation for 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol?
The canonical SMILES for 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol is CCCCN(CC)CCC(O)c1ccc(SC(C)C)s1.
What is the InChIKey of 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol?
The InChIKey is OWQYNISSEFSMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NOS2/c1-5-7-11-17(6-2)12-10-14(18)15-8-9-16(20-15)19-13(3)4/h8-9,13-14,18H,5-7,10-12H2,1-4H3.
What are the key properties of 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol?
3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol has a molecular weight of 315.55 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(ethyl)amino]-1-(5-propan-2-ylsulfanylthiophen-2-yl)propan-1-ol is sourced from PubChem (CID 82074530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).