4-chloro-3-(nitrosomethyl)-2H-thiochromene

C10H8ClNOS — CID 123430159

IUPAC4-chloro-3-(nitrosomethyl)-2H-thiochromene
SMILESO=NCC1=C(Cl)c2ccccc2SC1
InChIInChI=1S/C10H8ClNOS/c11-10-7(5-12-13)6-14-9-4-2-1-3-8(9)10/h1-4H,5-6H2
InChIKeyBXDBFMLVDZMJKF-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.51
Rot. Bonds2

About 4-chloro-3-(nitrosomethyl)-2H-thiochromene

4-chloro-3-(nitrosomethyl)-2H-thiochromene (PubChem CID 123430159) has the molecular formula C10H8ClNOS and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-chloro-3-(nitrosomethyl)-2H-thiochromene.

Molecular Properties

Compound Name4-chloro-3-(nitrosomethyl)-2H-thiochromene
PubChem CID123430159
Molecular FormulaC10H8ClNOS
Molecular Weight225.70 g/mol
Exact Mass225.00
IUPAC Name4-chloro-3-(nitrosomethyl)-2H-thiochromene
SMILESO=NCC1=C(Cl)c2ccccc2SC1
InChIInChI=1S/C10H8ClNOS/c11-10-7(5-12-13)6-14-9-4-2-1-3-8(9)10/h1-4H,5-6H2
InChIKeyBXDBFMLVDZMJKF-UHFFFAOYSA-N
XLogP3.51
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(nitrosomethyl)-2H-thiochromene?
The IUPAC name of 4-chloro-3-(nitrosomethyl)-2H-thiochromene (CID 123430159) is 4-chloro-3-(nitrosomethyl)-2H-thiochromene.
What is the SMILES notation for 4-chloro-3-(nitrosomethyl)-2H-thiochromene?
The canonical SMILES for 4-chloro-3-(nitrosomethyl)-2H-thiochromene is O=NCC1=C(Cl)c2ccccc2SC1.
What is the InChIKey of 4-chloro-3-(nitrosomethyl)-2H-thiochromene?
The InChIKey is BXDBFMLVDZMJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNOS/c11-10-7(5-12-13)6-14-9-4-2-1-3-8(9)10/h1-4H,5-6H2.
What are the key properties of 4-chloro-3-(nitrosomethyl)-2H-thiochromene?
4-chloro-3-(nitrosomethyl)-2H-thiochromene has a molecular weight of 225.70 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(nitrosomethyl)-2H-thiochromene is sourced from PubChem (CID 123430159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).