N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine

C14H16ClNOS2 — CID 115777591

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESClc1oc2ccccc2c1CNCC1CSCCS1
InChIInChI=1S/C14H16ClNOS2/c15-14-12(11-3-1-2-4-13(11)17-14)8-16-7-10-9-18-5-6-19-10/h1-4,10,16H,5-9H2
InChIKeyFDAMUUJMJHVXGI-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.02
Rot. Bonds4

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine (PubChem CID 115777591) has the molecular formula C14H16ClNOS2 and a molecular weight of 313.88 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
PubChem CID115777591
Molecular FormulaC14H16ClNOS2
Molecular Weight313.88 g/mol
Exact Mass313.04
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine
SMILESClc1oc2ccccc2c1CNCC1CSCCS1
InChIInChI=1S/C14H16ClNOS2/c15-14-12(11-3-1-2-4-13(11)17-14)8-16-7-10-9-18-5-6-19-10/h1-4,10,16H,5-9H2
InChIKeyFDAMUUJMJHVXGI-UHFFFAOYSA-N
XLogP4.02
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 82760463
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-1-benzofuran-3-yl)methyl]methanamine
CID 82764479
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopentylethanamine
CID 82759724
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-ethylcyclopropan-1-amine
CID 113341551
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
3-[(2-chloro-1-benzofuran-3-yl)methylamino]cyclobutan-1-ol
CID 82760208
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 82704691

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine (CID 115777591) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine is Clc1oc2ccccc2c1CNCC1CSCCS1.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
The InChIKey is FDAMUUJMJHVXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS2/c15-14-12(11-3-1-2-4-13(11)17-14)8-16-7-10-9-18-5-6-19-10/h1-4,10,16H,5-9H2.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine has a molecular weight of 313.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 115777591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).