4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide

C11H13Cl2NOS — CID 81151854

IUPAC4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(CCl)cc2Cl)CC1
InChIInChI=1S/C11H13Cl2NOS/c12-8-9-1-2-11(10(13)7-9)14-3-5-16(15)6-4-14/h1-2,7H,3-6,8H2
InChIKeyLDBVIULMJLIBLZ-UHFFFAOYSA-N
MW278.20 g/mol
LogP2.65
Rot. Bonds2

About 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide

4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide (PubChem CID 81151854) has the molecular formula C11H13Cl2NOS and a molecular weight of 278.20 g/mol. Its IUPAC name is 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide
PubChem CID81151854
Molecular FormulaC11H13Cl2NOS
Molecular Weight278.20 g/mol
Exact Mass277.01
IUPAC Name4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(CCl)cc2Cl)CC1
InChIInChI=1S/C11H13Cl2NOS/c12-8-9-1-2-11(10(13)7-9)14-3-5-16(15)6-4-14/h1-2,7H,3-6,8H2
InChIKeyLDBVIULMJLIBLZ-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide (CID 81151854) is 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide is O=S1CCN(c2ccc(CCl)cc2Cl)CC1.
What is the InChIKey of 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is LDBVIULMJLIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NOS/c12-8-9-1-2-11(10(13)7-9)14-3-5-16(15)6-4-14/h1-2,7H,3-6,8H2.
What are the key properties of 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide?
4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 278.20 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(chloromethyl)phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 81151854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).