(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine

C16H21NOS2 — CID 103345566

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1ccc2oc(C(N)C3CSC(C)C(C)S3)cc2c1
InChIInChI=1S/C16H21NOS2/c1-9-4-5-13-12(6-9)7-14(18-13)16(17)15-8-19-10(2)11(3)20-15/h4-7,10-11,15-16H,8,17H2,1-3H3
InChIKeyXHHRNNYLFJVKTC-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.37
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine

(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 103345566) has the molecular formula C16H21NOS2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine
PubChem CID103345566
Molecular FormulaC16H21NOS2
Molecular Weight307.48 g/mol
Exact Mass307.11
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1ccc2oc(C(N)C3CSC(C)C(C)S3)cc2c1
InChIInChI=1S/C16H21NOS2/c1-9-4-5-13-12(6-9)7-14(18-13)16(17)15-8-19-10(2)11(3)20-15/h4-7,10-11,15-16H,8,17H2,1-3H3
InChIKeyXHHRNNYLFJVKTC-UHFFFAOYSA-N
XLogP4.37
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1-benzofuran-2-yl)-(3-methylcyclopentyl)methanamine
CID 114729273
1-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440376
1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfanylethanamine
CID 114728409
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
1-benzofuran-2-yl-(5-methyl-1-benzofuran-2-yl)methanamine
CID 63326539
[2-cyclopentylsulfanyl-1-(5-methyl-1-benzofuran-2-yl)ethyl]hydrazine
CID 105227379
(5-methyl-1-benzofuran-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 63993046
4-methyl-1-(5-methyl-1-benzofuran-2-yl)pent-4-en-1-amine
CID 105182549
(2-methoxy-5-methylphenyl)-(5-methyl-1-benzofuran-2-yl)methanamine
CID 63326884
(5-methyl-1-benzofuran-2-yl)-(oxan-4-yl)methanol
CID 114723696
2-(3,5-dimethylphenyl)-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 114726442
[(5-methyl-1-benzofuran-2-yl)-(2,4,5-trimethyloxolan-3-yl)methyl]hydrazine
CID 105338319

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine (CID 103345566) is (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine is Cc1ccc2oc(C(N)C3CSC(C)C(C)S3)cc2c1.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is XHHRNNYLFJVKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS2/c1-9-4-5-13-12(6-9)7-14(18-13)16(17)15-8-19-10(2)11(3)20-15/h4-7,10-11,15-16H,8,17H2,1-3H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine?
(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine has a molecular weight of 307.48 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 103345566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).