(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol

C15H21NOS2 — CID 79254175

IUPAC(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC(Cc1cccs1)c1cccs1
InChIInChI=1S/C15H21NOS2/c1-11(2)14(10-17)16-13(15-6-4-8-19-15)9-12-5-3-7-18-12/h3-8,11,13-14,16-17H,9-10H2,1-2H3/t13?,14-/m1/s1
InChIKeyFPGUYMIMHZVGNS-ARLHGKGLSA-N
MW295.47 g/mol
LogP3.70
Rot. Bonds7

About (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol

(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol (PubChem CID 79254175) has the molecular formula C15H21NOS2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol
PubChem CID79254175
Molecular FormulaC15H21NOS2
Molecular Weight295.47 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC(Cc1cccs1)c1cccs1
InChIInChI=1S/C15H21NOS2/c1-11(2)14(10-17)16-13(15-6-4-8-19-15)9-12-5-3-7-18-12/h3-8,11,13-14,16-17H,9-10H2,1-2H3/t13?,14-/m1/s1
InChIKeyFPGUYMIMHZVGNS-ARLHGKGLSA-N
XLogP3.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,2-dithiophen-2-ylethylamino)-4-methylpentan-1-ol
CID 103786463
(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
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-[(1R)-1-cyclohexylethyl]-1,2-dithiophen-2-ylethanamine
CID 81391508
N-(1-cyclohexylethyl)-1,2-dithiophen-2-ylethanamine
CID 63478173
2-[[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]amino]-3-methylbutan-1-ol
CID 79254049
N-(1,2-dithiophen-2-ylethyl)-4-methylaniline
CID 43765840
2-[2-(1,2-dithiophen-2-ylethylamino)ethoxy]ethanol
CID 43771514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol (CID 79254175) is (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol is CC(C)[C@@H](CO)NC(Cc1cccs1)c1cccs1.
What is the InChIKey of (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol?
The InChIKey is FPGUYMIMHZVGNS-ARLHGKGLSA-N. The full InChI is InChI=1S/C15H21NOS2/c1-11(2)14(10-17)16-13(15-6-4-8-19-15)9-12-5-3-7-18-12/h3-8,11,13-14,16-17H,9-10H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol?
(2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol has a molecular weight of 295.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2-dithiophen-2-ylethylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 79254175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).