1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene

C13H18ClFS — CID 58974839

IUPAC1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
SMILESCC(C)(C)CCSCc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFS/c1-13(2,3)7-8-16-9-10-11(14)5-4-6-12(10)15/h4-6H,7-9H2,1-3H3
InChIKeyUHSSFSILMDQPGD-UHFFFAOYSA-N
MW260.80 g/mol
LogP5.15
Rot. Bonds4

About 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene

1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene (PubChem CID 58974839) has the molecular formula C13H18ClFS and a molecular weight of 260.80 g/mol. Its IUPAC name is 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
PubChem CID58974839
Molecular FormulaC13H18ClFS
Molecular Weight260.80 g/mol
Exact Mass260.08
IUPAC Name1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
SMILESCC(C)(C)CCSCc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFS/c1-13(2,3)7-8-16-9-10-11(14)5-4-6-12(10)15/h4-6H,7-9H2,1-3H3
InChIKeyUHSSFSILMDQPGD-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.80
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide
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N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
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CID 114899828

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene?
The IUPAC name of 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene (CID 58974839) is 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene is CC(C)(C)CCSCc1c(F)cccc1Cl.
What is the InChIKey of 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene?
The InChIKey is UHSSFSILMDQPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFS/c1-13(2,3)7-8-16-9-10-11(14)5-4-6-12(10)15/h4-6H,7-9H2,1-3H3.
What are the key properties of 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene?
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene has a molecular weight of 260.80 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene is sourced from PubChem (CID 58974839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).