N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide

C9H9ClN2O2S2 — CID 57429684

IUPACN-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN=C=S)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2S2/c1-16(13,14)12-8-3-2-7(5-11-6-15)9(10)4-8/h2-4,12H,5H2,1H3
InChIKeyKDLXMGDMIBFTJX-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.31
Rot. Bonds4

About N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide

N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide (PubChem CID 57429684) has the molecular formula C9H9ClN2O2S2 and a molecular weight of 276.77 g/mol. Its IUPAC name is N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide
PubChem CID57429684
Molecular FormulaC9H9ClN2O2S2
Molecular Weight276.77 g/mol
Exact Mass275.98
IUPAC NameN-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CN=C=S)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2S2/c1-16(13,14)12-8-3-2-7(5-11-6-15)9(10)4-8/h2-4,12H,5H2,1H3
InChIKeyKDLXMGDMIBFTJX-UHFFFAOYSA-N
XLogP2.31
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide (CID 57429684) is N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CN=C=S)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide?
The InChIKey is KDLXMGDMIBFTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S2/c1-16(13,14)12-8-3-2-7(5-11-6-15)9(10)4-8/h2-4,12H,5H2,1H3.
What are the key properties of N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide?
N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide has a molecular weight of 276.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(isothiocyanatomethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 57429684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).