1-chloropentane;sulfane;trifluoromethoxybenzene

C12H18ClF3OS — CID 174892257

IUPAC1-chloropentane;sulfane;trifluoromethoxybenzene
SMILESCCCCCCl.FC(F)(F)Oc1ccccc1.S
InChIInChI=1S/C7H5F3O.C5H11Cl.H2S/c8-7(9,10)11-6-4-2-1-3-5-6;1-2-3-4-5-6;/h1-5H;2-5H2,1H3;1H2
InChIKeyCEKZGSJDPJXRNU-UHFFFAOYSA-N
MW302.79 g/mol
LogP5.11
Rot. Bonds4

About 1-chloropentane;sulfane;trifluoromethoxybenzene

1-chloropentane;sulfane;trifluoromethoxybenzene (PubChem CID 174892257) has the molecular formula C12H18ClF3OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 1-chloropentane;sulfane;trifluoromethoxybenzene.

Molecular Properties

Compound Name1-chloropentane;sulfane;trifluoromethoxybenzene
PubChem CID174892257
Molecular FormulaC12H18ClF3OS
Molecular Weight302.79 g/mol
Exact Mass302.07
IUPAC Name1-chloropentane;sulfane;trifluoromethoxybenzene
SMILESCCCCCCl.FC(F)(F)Oc1ccccc1.S
InChIInChI=1S/C7H5F3O.C5H11Cl.H2S/c8-7(9,10)11-6-4-2-1-3-5-6;1-2-3-4-5-6;/h1-5H;2-5H2,1H3;1H2
InChIKeyCEKZGSJDPJXRNU-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.79
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

anisole;1-chloropentane
CID 174500344
trifluoromethoxybenzene
CID 157402708
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
trifluoromethoxybenzene fluoride
CID 158305019
1-chloropentane;1-(trifluoromethoxy)propylbenzene
CID 174717014
1-butyl-3-(trifluoromethoxy)benzene
CID 57030134
1-chloropentane;trifluoromethylsulfanylmethylbenzene
CID 175332086
propan-2-ol;trifluoromethoxybenzene
CID 161029707
bromobenzene;1-chloropentane
CID 174314793
1,1-diphenoxydecoxybenzene
CID 150135541
1-[3-(trifluoromethoxy)phenyl]nonan-1-amine
CID 115854116
4-(trifluoromethyl)dodecoxybenzene
CID 122389329

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;sulfane;trifluoromethoxybenzene?
The IUPAC name of 1-chloropentane;sulfane;trifluoromethoxybenzene (CID 174892257) is 1-chloropentane;sulfane;trifluoromethoxybenzene.
What is the SMILES notation for 1-chloropentane;sulfane;trifluoromethoxybenzene?
The canonical SMILES for 1-chloropentane;sulfane;trifluoromethoxybenzene is CCCCCCl.FC(F)(F)Oc1ccccc1.S.
What is the InChIKey of 1-chloropentane;sulfane;trifluoromethoxybenzene?
The InChIKey is CEKZGSJDPJXRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O.C5H11Cl.H2S/c8-7(9,10)11-6-4-2-1-3-5-6;1-2-3-4-5-6;/h1-5H;2-5H2,1H3;1H2.
What are the key properties of 1-chloropentane;sulfane;trifluoromethoxybenzene?
1-chloropentane;sulfane;trifluoromethoxybenzene has a molecular weight of 302.79 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;sulfane;trifluoromethoxybenzene is sourced from PubChem (CID 174892257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).