(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid

C8H9ClN2O2S2 — CID 174984717

IUPAC(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid
SMILESCCSc1ccc(Cl)nc1N(S)C(=O)O
InChIInChI=1S/C8H9ClN2O2S2/c1-2-15-5-3-4-6(9)10-7(5)11(14)8(12)13/h3-4,14H,2H2,1H3,(H,12,13)
InChIKeyDAKQSJWBNLBRRF-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.18
Rot. Bonds3

About (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid

(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid (PubChem CID 174984717) has the molecular formula C8H9ClN2O2S2 and a molecular weight of 264.76 g/mol. Its IUPAC name is (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid.

Molecular Properties

Compound Name(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid
PubChem CID174984717
Molecular FormulaC8H9ClN2O2S2
Molecular Weight264.76 g/mol
Exact Mass263.98
IUPAC Name(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid
SMILESCCSc1ccc(Cl)nc1N(S)C(=O)O
InChIInChI=1S/C8H9ClN2O2S2/c1-2-15-5-3-4-6(9)10-7(5)11(14)8(12)13/h3-4,14H,2H2,1H3,(H,12,13)
InChIKeyDAKQSJWBNLBRRF-UHFFFAOYSA-N
XLogP3.18
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid?
The IUPAC name of (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid (CID 174984717) is (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid.
What is the SMILES notation for (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid?
The canonical SMILES for (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid is CCSc1ccc(Cl)nc1N(S)C(=O)O.
What is the InChIKey of (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid?
The InChIKey is DAKQSJWBNLBRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S2/c1-2-15-5-3-4-6(9)10-7(5)11(14)8(12)13/h3-4,14H,2H2,1H3,(H,12,13).
What are the key properties of (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid?
(6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid has a molecular weight of 264.76 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-ethylsulfanyl-2-pyridinyl)-sulfanylcarbamic acid is sourced from PubChem (CID 174984717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).