1-chloro-3-[(sulfinoamino)methyl]benzene

C7H8ClNO2S — CID 23323237

IUPAC1-chloro-3-[(sulfinoamino)methyl]benzene
SMILESO=S(O)NCc1cccc(Cl)c1
InChIInChI=1S/C7H8ClNO2S/c8-7-3-1-2-6(4-7)5-9-12(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyHXMUQSSRRPYSKU-UHFFFAOYSA-N
MW205.67 g/mol
LogP1.57
Rot. Bonds3

About 1-chloro-3-[(sulfinoamino)methyl]benzene

1-chloro-3-[(sulfinoamino)methyl]benzene (PubChem CID 23323237) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is 1-chloro-3-[(sulfinoamino)methyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[(sulfinoamino)methyl]benzene
PubChem CID23323237
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name1-chloro-3-[(sulfinoamino)methyl]benzene
SMILESO=S(O)NCc1cccc(Cl)c1
InChIInChI=1S/C7H8ClNO2S/c8-7-3-1-2-6(4-7)5-9-12(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyHXMUQSSRRPYSKU-UHFFFAOYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]methanethioamide
CID 58279687
2-[(3-chlorophenyl)methylamino]ethanesulfonic acid
CID 18439273
3,4-bis[(3-chlorophenyl)methylamino]cyclobutane-1,2-dione
CID 167996876
N-[(3-chlorophenyl)methyl]-2-hydroxyethanesulfonamide
CID 79579372
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]acetic acid
CID 103248717
(E)-3-[(3-chlorophenyl)methylamino]prop-2-enoic acid
CID 103248728
3-bromo-N-[(3-chlorophenyl)methyl]propanamide
CID 82109966
1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757
1-(3-chlorophenyl)-N-methoxymethanamine
CID 60702249
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(sulfinoamino)methyl]benzene?
The IUPAC name of 1-chloro-3-[(sulfinoamino)methyl]benzene (CID 23323237) is 1-chloro-3-[(sulfinoamino)methyl]benzene.
What is the SMILES notation for 1-chloro-3-[(sulfinoamino)methyl]benzene?
The canonical SMILES for 1-chloro-3-[(sulfinoamino)methyl]benzene is O=S(O)NCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[(sulfinoamino)methyl]benzene?
The InChIKey is HXMUQSSRRPYSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S/c8-7-3-1-2-6(4-7)5-9-12(10)11/h1-4,9H,5H2,(H,10,11).
What are the key properties of 1-chloro-3-[(sulfinoamino)methyl]benzene?
1-chloro-3-[(sulfinoamino)methyl]benzene has a molecular weight of 205.67 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(sulfinoamino)methyl]benzene is sourced from PubChem (CID 23323237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).