N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine

C13H17NO2S3 — CID 54905323

IUPACN-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNC(c1cccs1)c1cccs1
InChIInChI=1S/C13H17NO2S3/c1-19(15,16)10-4-7-14-13(11-5-2-8-17-11)12-6-3-9-18-12/h2-3,5-6,8-9,13-14H,4,7,10H2,1H3
InChIKeyQPLLRDOYEDBRGM-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.92
Rot. Bonds7

About N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine

N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine (PubChem CID 54905323) has the molecular formula C13H17NO2S3 and a molecular weight of 315.48 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
PubChem CID54905323
Molecular FormulaC13H17NO2S3
Molecular Weight315.48 g/mol
Exact Mass315.04
IUPAC NameN-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNC(c1cccs1)c1cccs1
InChIInChI=1S/C13H17NO2S3/c1-19(15,16)10-4-7-14-13(11-5-2-8-17-11)12-6-3-9-18-12/h2-3,5-6,8-9,13-14H,4,7,10H2,1H3
InChIKeyQPLLRDOYEDBRGM-UHFFFAOYSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(dithiophen-2-ylmethyl)octan-1-amine
CID 115567135
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027
N-(dithiophen-2-ylmethyl)-3-methylbutan-1-amine
CID 43760503
3-(propan-2-ylamino)-N-(1-thiophen-2-ylethyl)propane-1-sulfonamide
CID 54972175
N-(dithiophen-2-ylmethyl)-2-methoxyethanamine
CID 43756292
N-[3-(1-thiophen-2-ylethylamino)propyl]methanesulfonamide
CID 115708210
N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62040679
N-(dithiophen-2-ylmethyl)-2-methylbutan-1-amine
CID 62694333
3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81410572
N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020764
3-(2-thiophen-2-ylpropylamino)propane-1-sulfonic acid
CID 87816922
N-methyl-2-methylsulfonyl-1-thiophen-2-ylethanamine
CID 62473459

Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine (CID 54905323) is N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNC(c1cccs1)c1cccs1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is QPLLRDOYEDBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S3/c1-19(15,16)10-4-7-14-13(11-5-2-8-17-11)12-6-3-9-18-12/h2-3,5-6,8-9,13-14H,4,7,10H2,1H3.
What are the key properties of N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine?
N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 315.48 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).