N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H21NOS2 — CID 115893107

IUPACN-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CCS(C)=O)NC1CCCc2sccc21
InChIInChI=1S/C13H21NOS2/c1-10(7-9-17(2)15)14-12-4-3-5-13-11(12)6-8-16-13/h6,8,10,12,14H,3-5,7,9H2,1-2H3
InChIKeyYRAMJTVWDCXABT-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.87
Rot. Bonds5

About N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 115893107) has the molecular formula C13H21NOS2 and a molecular weight of 271.45 g/mol. Its IUPAC name is N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID115893107
Molecular FormulaC13H21NOS2
Molecular Weight271.45 g/mol
Exact Mass271.11
IUPAC NameN-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(CCS(C)=O)NC1CCCc2sccc21
InChIInChI=1S/C13H21NOS2/c1-10(7-9-17(2)15)14-12-4-3-5-13-11(12)6-8-16-13/h6,8,10,12,14H,3-5,7,9H2,1-2H3
InChIKeyYRAMJTVWDCXABT-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6,6,6-trifluorohexan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 116534761
N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842653
4-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butyl]phenol
CID 62842491
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841090
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 59461030
4-fluoro-N-(4-methylsulfinylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 113348816
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
(2R)-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 103922414
(4R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 97322558

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 115893107) is N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(CCS(C)=O)NC1CCCc2sccc21.
What is the InChIKey of N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is YRAMJTVWDCXABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS2/c1-10(7-9-17(2)15)14-12-4-3-5-13-11(12)6-8-16-13/h6,8,10,12,14H,3-5,7,9H2,1-2H3.
What are the key properties of N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 271.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfinylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 115893107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).