1-chloro-2-(sulfinylmethyl)benzene

C7H5ClOS — CID 154154148

IUPAC1-chloro-2-(sulfinylmethyl)benzene
SMILESO=S=Cc1ccccc1Cl
InChIInChI=1S/C7H5ClOS/c8-7-4-2-1-3-6(7)5-10-9/h1-5H
InChIKeyDNKNOLXSYFAAMP-UHFFFAOYSA-N
MW172.64 g/mol
LogP1.70
Rot. Bonds1

About 1-chloro-2-(sulfinylmethyl)benzene

1-chloro-2-(sulfinylmethyl)benzene (PubChem CID 154154148) has the molecular formula C7H5ClOS and a molecular weight of 172.64 g/mol. Its IUPAC name is 1-chloro-2-(sulfinylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(sulfinylmethyl)benzene
PubChem CID154154148
Molecular FormulaC7H5ClOS
Molecular Weight172.64 g/mol
Exact Mass171.97
IUPAC Name1-chloro-2-(sulfinylmethyl)benzene
SMILESO=S=Cc1ccccc1Cl
InChIInChI=1S/C7H5ClOS/c8-7-4-2-1-3-6(7)5-10-9/h1-5H
InChIKeyDNKNOLXSYFAAMP-UHFFFAOYSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.64
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(sulfinylmethyl)benzene?
The IUPAC name of 1-chloro-2-(sulfinylmethyl)benzene (CID 154154148) is 1-chloro-2-(sulfinylmethyl)benzene.
What is the SMILES notation for 1-chloro-2-(sulfinylmethyl)benzene?
The canonical SMILES for 1-chloro-2-(sulfinylmethyl)benzene is O=S=Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(sulfinylmethyl)benzene?
The InChIKey is DNKNOLXSYFAAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClOS/c8-7-4-2-1-3-6(7)5-10-9/h1-5H.
What are the key properties of 1-chloro-2-(sulfinylmethyl)benzene?
1-chloro-2-(sulfinylmethyl)benzene has a molecular weight of 172.64 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(sulfinylmethyl)benzene is sourced from PubChem (CID 154154148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).