(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine

C12H10ClNO2S — CID 171234793

IUPAC(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine
SMILESN[C@@H](c1ccsc1)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H10ClNO2S/c13-9-4-11-10(15-6-16-11)3-8(9)12(14)7-1-2-17-5-7/h1-5,12H,6,14H2/t12-/m0/s1
InChIKeyXLZPLWIYTOJZHG-LBPRGKRZSA-N
MW267.74 g/mol
LogP3.18
Rot. Bonds2

About (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine

(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine (PubChem CID 171234793) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine
PubChem CID171234793
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine
SMILESN[C@@H](c1ccsc1)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H10ClNO2S/c13-9-4-11-10(15-6-16-11)3-8(9)12(14)7-1-2-17-5-7/h1-5,12H,6,14H2/t12-/m0/s1
InChIKeyXLZPLWIYTOJZHG-LBPRGKRZSA-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

(R)-(6-nitro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171228084
(R)-(2,5-dichlorophenyl)-thiophen-3-ylmethanamine
CID 171202753
(S)-(2,4-dichlorophenyl)-thiophen-3-ylmethanamine
CID 171232158
2-[(R)-amino(thiophen-3-yl)methyl]-4,6-dichlorophenol;hydrochloride
CID 171217231
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734
(R)-(3,4-dichlorophenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171220907
2-[(S)-amino(thiophen-3-yl)methyl]-6-chlorophenol
CID 171204756
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-dichlorophenyl)methanamine
CID 43330448
(S)-thiophen-3-yl-(2,4,5-trifluorophenyl)methanamine
CID 171209924
(S)-(3-chlorothiophen-2-yl)-thiophen-3-ylmethanamine;hydrochloride
CID 171222771
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312703

Frequently Asked Questions

What is the IUPAC name of (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine?
The IUPAC name of (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine (CID 171234793) is (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine.
What is the SMILES notation for (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine?
The canonical SMILES for (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine is N[C@@H](c1ccsc1)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine?
The InChIKey is XLZPLWIYTOJZHG-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-9-4-11-10(15-6-16-11)3-8(9)12(14)7-1-2-17-5-7/h1-5,12H,6,14H2/t12-/m0/s1.
What are the key properties of (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine?
(S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine 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 (S)-(6-chloro-1,3-benzodioxol-5-yl)-thiophen-3-ylmethanamine is sourced from PubChem (CID 171234793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).