1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene

C10H10ClF3S — CID 86059203

IUPAC1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene
SMILESFC(F)(F)CCSCc1cccc(Cl)c1
InChIInChI=1S/C10H10ClF3S/c11-9-3-1-2-8(6-9)7-15-5-4-10(12,13)14/h1-3,6H,4-5,7H2
InChIKeyNJUDQMSTTBXYEJ-UHFFFAOYSA-N
MW254.70 g/mol
LogP4.53
Rot. Bonds4

About 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene

1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene (PubChem CID 86059203) has the molecular formula C10H10ClF3S and a molecular weight of 254.70 g/mol. Its IUPAC name is 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene
PubChem CID86059203
Molecular FormulaC10H10ClF3S
Molecular Weight254.70 g/mol
Exact Mass254.01
IUPAC Name1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene
SMILESFC(F)(F)CCSCc1cccc(Cl)c1
InChIInChI=1S/C10H10ClF3S/c11-9-3-1-2-8(6-9)7-15-5-4-10(12,13)14/h1-3,6H,4-5,7H2
InChIKeyNJUDQMSTTBXYEJ-UHFFFAOYSA-N
XLogP4.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 54.53
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

CID 7374
CID 7374
CID 25199
CID 25199
CID 31710
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CID 80025
CID 80025
CID 2737790
CID 2737790
CID 11105642
CID 11105642
CID 22134639
CID 22134639
CID 55015
CID 55015
CID 76313056
CID 76313056
CID 76327469
CID 76327469
CID 2804859
CID 2804859
CID 10978693
CID 10978693

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene (CID 86059203) is 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene is FC(F)(F)CCSCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
The InChIKey is NJUDQMSTTBXYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3S/c11-9-3-1-2-8(6-9)7-15-5-4-10(12,13)14/h1-3,6H,4-5,7H2.
What are the key properties of 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene?
1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene has a molecular weight of 254.70 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3,3,3-trifluoropropylsulfanylmethyl)benzene is sourced from PubChem (CID 86059203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).