1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene

C12H16ClFOS — CID 78849252

IUPAC1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
SMILESCC(C)OCCSCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFOS/c1-9(2)15-6-7-16-8-10-11(13)4-3-5-12(10)14/h3-5,9H,6-8H2,1-2H3
InChIKeyPPCSTHGXEWCIEV-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.14
Rot. Bonds6

About 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene

1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene (PubChem CID 78849252) has the molecular formula C12H16ClFOS and a molecular weight of 262.78 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
PubChem CID78849252
Molecular FormulaC12H16ClFOS
Molecular Weight262.78 g/mol
Exact Mass262.06
IUPAC Name1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene
SMILESCC(C)OCCSCc1c(F)cccc1Cl
InChIInChI=1S/C12H16ClFOS/c1-9(2)15-6-7-16-8-10-11(13)4-3-5-12(10)14/h3-5,9H,6-8H2,1-2H3
InChIKeyPPCSTHGXEWCIEV-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 58974839
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CID 66059359
N-[5-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylamino]pentyl]propane-2-sulfonamide
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2-[(2-chloro-6-fluorophenyl)methoxy]propane-1-thiol
CID 130205078
2-(2-chloroethylsulfanylmethyl)-1,3-difluorobenzene
CID 114935314
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CID 9173558
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-chlorophenoxy)butanamide
CID 9181230
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
5-(2-chloro-6-fluorophenyl)-4-methylpentan-2-amine
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3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene (CID 78849252) is 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene is CC(C)OCCSCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
The InChIKey is PPCSTHGXEWCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFOS/c1-9(2)15-6-7-16-8-10-11(13)4-3-5-12(10)14/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene has a molecular weight of 262.78 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(2-propan-2-yloxyethylsulfanylmethyl)benzene is sourced from PubChem (CID 78849252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).