N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine

C15H18ClNOS — CID 82760463

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESClc1oc2ccccc2c1CNCC1CCCCS1
InChIInChI=1S/C15H18ClNOS/c16-15-13(12-6-1-2-7-14(12)18-15)10-17-9-11-5-3-4-8-19-11/h1-2,6-7,11,17H,3-5,8-10H2
InChIKeyFZKIQCTUNBFOMJ-UHFFFAOYSA-N
MW295.83 g/mol
LogP4.46
Rot. Bonds4

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 82760463) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID82760463
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine
SMILESClc1oc2ccccc2c1CNCC1CCCCS1
InChIInChI=1S/C15H18ClNOS/c16-15-13(12-6-1-2-7-14(12)18-15)10-17-9-11-5-3-4-8-19-11/h1-2,6-7,11,17H,3-5,8-10H2
InChIKeyFZKIQCTUNBFOMJ-UHFFFAOYSA-N
XLogP4.46
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine (CID 82760463) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine is Clc1oc2ccccc2c1CNCC1CCCCS1.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is FZKIQCTUNBFOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c16-15-13(12-6-1-2-7-14(12)18-15)10-17-9-11-5-3-4-8-19-11/h1-2,6-7,11,17H,3-5,8-10H2.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 295.83 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 82760463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).