1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine

C14H14Cl2N2O2S2 — CID 46932240

IUPAC1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine
SMILESCC(c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1)N(C)C
InChIInChI=1S/C14H14Cl2N2O2S2/c1-8(17(2)3)13-7-11(18(19)20)14(22-13)21-12-5-4-9(15)6-10(12)16/h4-8H,1-3H3
InChIKeyWVFHJJZQPXBAQI-UHFFFAOYSA-N
MW377.32 g/mol
LogP5.74
Rot. Bonds5

About 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine

1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine (PubChem CID 46932240) has the molecular formula C14H14Cl2N2O2S2 and a molecular weight of 377.32 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine
PubChem CID46932240
Molecular FormulaC14H14Cl2N2O2S2
Molecular Weight377.32 g/mol
Exact Mass375.99
IUPAC Name1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine
SMILESCC(c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1)N(C)C
InChIInChI=1S/C14H14Cl2N2O2S2/c1-8(17(2)3)13-7-11(18(19)20)14(22-13)21-12-5-4-9(15)6-10(12)16/h4-8H,1-3H3
InChIKeyWVFHJJZQPXBAQI-UHFFFAOYSA-N
XLogP5.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.32
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine (CID 46932240) is 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine is CC(c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1)N(C)C.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine?
The InChIKey is WVFHJJZQPXBAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2S2/c1-8(17(2)3)13-7-11(18(19)20)14(22-13)21-12-5-4-9(15)6-10(12)16/h4-8H,1-3H3.
What are the key properties of 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine?
1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine has a molecular weight of 377.32 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dichlorophenyl)sulfanyl-4-nitrothiophen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46932240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).