N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

C13H19NS2 — CID 115721998

IUPACN-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCSCCC(C)NC1CSc2ccccc21
InChIInChI=1S/C13H19NS2/c1-10(7-8-15-2)14-12-9-16-13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyJVHUUQDOBAREED-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.56
Rot. Bonds5

About N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 115721998) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID115721998
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC NameN-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCSCCC(C)NC1CSc2ccccc21
InChIInChI=1S/C13H19NS2/c1-10(7-8-15-2)14-12-9-16-13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyJVHUUQDOBAREED-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81333010
N-(4,4,4-trifluorobutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 113261768
N-(3-methylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81300725
N-pentan-3-yl-2,3-dihydro-1-benzothiophen-3-amine
CID 81302250
N-(4-methylsulfanylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 115721989
N-(1-cyclobutylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115721294
N-(1-phenylpropyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81333231
N-[1-(4-bromophenyl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 79690674
N-(1-pyridin-2-ylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 81301992
(2S)-2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylsulfanylbutanamide
CID 61154285
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (CID 115721998) is N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is CSCCC(C)NC1CSc2ccccc21.
What is the InChIKey of N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is JVHUUQDOBAREED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-10(7-8-15-2)14-12-9-16-13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 253.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 115721998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).