3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline

C10H12ClNO3S2 — CID 81182039

IUPAC3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline
SMILESNc1ccc(S(=O)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C10H12ClNO3S2/c11-9-5-7(12)1-2-10(9)16(13)8-3-4-17(14,15)6-8/h1-2,5,8H,3-4,6,12H2
InChIKeyGLLLRXGAEIGCLB-UHFFFAOYSA-N
MW293.80 g/mol
LogP1.22
Rot. Bonds2

About 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline

3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline (PubChem CID 81182039) has the molecular formula C10H12ClNO3S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline.

Molecular Properties

Compound Name3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline
PubChem CID81182039
Molecular FormulaC10H12ClNO3S2
Molecular Weight293.80 g/mol
Exact Mass292.99
IUPAC Name3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline
SMILESNc1ccc(S(=O)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C10H12ClNO3S2/c11-9-5-7(12)1-2-10(9)16(13)8-3-4-17(14,15)6-8/h1-2,5,8H,3-4,6,12H2
InChIKeyGLLLRXGAEIGCLB-UHFFFAOYSA-N
XLogP1.22
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
3-(2-fluorophenyl)sulfinylthiolane 1,1-dioxide
CID 64715422
3-chloro-4-(3-methylsulfonylcyclohexyl)sulfinylaniline
CID 81181728
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
5-(1,1-dioxothiolan-3-yl)sulfinylfuran-2-carboxylic acid
CID 63947392
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
CID 61058879
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
3-chloro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82892438
4-amino-2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 43648502
N-[(5-amino-2-methylphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82134181
(4-amino-3-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64906044
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline?
The IUPAC name of 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline (CID 81182039) is 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline.
What is the SMILES notation for 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline?
The canonical SMILES for 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline is Nc1ccc(S(=O)C2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline?
The InChIKey is GLLLRXGAEIGCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S2/c11-9-5-7(12)1-2-10(9)16(13)8-3-4-17(14,15)6-8/h1-2,5,8H,3-4,6,12H2.
What are the key properties of 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline?
3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline has a molecular weight of 293.80 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1-dioxothiolan-3-yl)sulfinylaniline is sourced from PubChem (CID 81182039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).