6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine

C12H14ClNO2S — CID 102672773

IUPAC6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine
SMILESCC1SCCC1Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO2S/c1-7-9(2-3-17-7)14-10-5-12-11(4-8(10)13)15-6-16-12/h4-5,7,9,14H,2-3,6H2,1H3
InChIKeyKROXVHAKGJPJQL-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.37
Rot. Bonds2

About 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine

6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine (PubChem CID 102672773) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine
PubChem CID102672773
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine
SMILESCC1SCCC1Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H14ClNO2S/c1-7-9(2-3-17-7)14-10-5-12-11(4-8(10)13)15-6-16-12/h4-5,7,9,14H,2-3,6H2,1H3
InChIKeyKROXVHAKGJPJQL-UHFFFAOYSA-N
XLogP3.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2-methylthian-3-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 79957545
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
CID 79957831
6-chloro-N-(2-methylsulfonylcyclopentyl)-1,3-benzodioxol-5-amine
CID 65044607
6-chloro-N-(4-ethylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43685795
6-chloro-N-(2,4,4-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 81303298
N-(4,5-dimethoxy-2-methylphenyl)-2-methylthiolan-3-amine
CID 102670990
2-methyl-N-(2-propylphenyl)thiolan-3-amine
CID 102670993
N-(2,4-dimethoxyphenyl)-2-methylthiolan-3-amine
CID 102670987
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
2-N,2-N-dimethyl-3-N-(2-methylthiolan-3-yl)pyridine-2,3-diamine
CID 103275729
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine (CID 102672773) is 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine is CC1SCCC1Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine?
The InChIKey is KROXVHAKGJPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-7-9(2-3-17-7)14-10-5-12-11(4-8(10)13)15-6-16-12/h4-5,7,9,14H,2-3,6H2,1H3.
What are the key properties of 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine?
6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine has a molecular weight of 271.77 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methylthiolan-3-yl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 102672773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).