1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine

C12H10ClNO2S — CID 43114603

IUPAC1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C12H10ClNO2S/c13-11-4-3-10(17-11)12(14)7-1-2-8-9(5-7)16-6-15-8/h1-5,12H,6,14H2
InChIKeyWRNYDXNGXCZDLJ-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.18
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine

1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine (PubChem CID 43114603) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine
PubChem CID43114603
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine
SMILESNC(c1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C12H10ClNO2S/c13-11-4-3-10(17-11)12(14)7-1-2-8-9(5-7)16-6-15-8/h1-5,12H,6,14H2
InChIKeyWRNYDXNGXCZDLJ-UHFFFAOYSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chlorothiophen-2-yl)-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 62275925
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
(5-chlorothiophen-2-yl)-(4-methylphenyl)methanamine
CID 43114608
(3-bromo-4-fluorophenyl)-(5-chlorothiophen-2-yl)methanamine
CID 79747667
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1,3-benzodioxol-5-yl-(2-chloro-4-methoxyphenyl)methanamine
CID 43561827
(5-chlorothiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 43114585
2-(1,3-benzodioxol-5-yl)-2-(5-bromothiophen-2-yl)ethanamine
CID 83986817
(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine
CID 66511042
2-amino-2-(1,3-benzodioxol-5-yl)acetaldehyde
CID 116939007
1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
CID 82106107
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine (CID 43114603) is 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine is NC(c1ccc2c(c1)OCO2)c1ccc(Cl)s1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine?
The InChIKey is WRNYDXNGXCZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-11-4-3-10(17-11)12(14)7-1-2-8-9(5-7)16-6-15-8/h1-5,12H,6,14H2.
What are the key properties of 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine?
1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine has a molecular weight of 267.74 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(5-chlorothiophen-2-yl)methanamine is sourced from PubChem (CID 43114603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).