3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine

C11H13ClFNOS — CID 103042423

IUPAC3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine
SMILESO=S(Cc1ccc(F)c(Cl)c1)CC1CNC1
InChIInChI=1S/C11H13ClFNOS/c12-10-3-8(1-2-11(10)13)6-16(15)7-9-4-14-5-9/h1-3,9,14H,4-7H2
InChIKeyLDNXPXUCTBNZGY-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.95
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine

3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine (PubChem CID 103042423) has the molecular formula C11H13ClFNOS and a molecular weight of 261.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine
PubChem CID103042423
Molecular FormulaC11H13ClFNOS
Molecular Weight261.75 g/mol
Exact Mass261.04
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine
SMILESO=S(Cc1ccc(F)c(Cl)c1)CC1CNC1
InChIInChI=1S/C11H13ClFNOS/c12-10-3-8(1-2-11(10)13)6-16(15)7-9-4-14-5-9/h1-3,9,14H,4-7H2
InChIKeyLDNXPXUCTBNZGY-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methylsulfinylmethyl]azetidine
CID 107889691
3-[(2,4-dichlorophenyl)methylsulfinylmethyl]azetidine
CID 81196456
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813
3-[(3-bromo-4-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81197574
5-(azetidin-3-ylmethylsulfinylmethyl)-2-methoxybenzonitrile
CID 81196115
3-(azetidin-3-ylmethylsulfinylmethyl)benzamide
CID 81197896
2-chloro-4-(cyclopropylmethyl)-1-fluorobenzene
CID 155293823
N-(azetidin-3-ylmethyl)-N-[(3-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 142725296
2-(azetidin-3-ylmethylsulfinylmethyl)-4-fluorobenzonitrile
CID 114014880
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961768

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine (CID 103042423) is 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine is O=S(Cc1ccc(F)c(Cl)c1)CC1CNC1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine?
The InChIKey is LDNXPXUCTBNZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNOS/c12-10-3-8(1-2-11(10)13)6-16(15)7-9-4-14-5-9/h1-3,9,14H,4-7H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine?
3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine has a molecular weight of 261.75 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylsulfinylmethyl]azetidine is sourced from PubChem (CID 103042423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).