1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene

C10H6ClF3S — CID 151129631

IUPAC1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene
SMILESC#CCSc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3S/c1-2-3-15-9-5-7(10(12,13)14)4-8(11)6-9/h1,4-6H,3H2
InChIKeyMTXQJYXDBMATLL-UHFFFAOYSA-N
MW250.67 g/mol
LogP4.08
Rot. Bonds2

About 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene

1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene (PubChem CID 151129631) has the molecular formula C10H6ClF3S and a molecular weight of 250.67 g/mol. Its IUPAC name is 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene
PubChem CID151129631
Molecular FormulaC10H6ClF3S
Molecular Weight250.67 g/mol
Exact Mass249.98
IUPAC Name1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene
SMILESC#CCSc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6ClF3S/c1-2-3-15-9-5-7(10(12,13)14)4-8(11)6-9/h1,4-6H,3H2
InChIKeyMTXQJYXDBMATLL-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene (CID 151129631) is 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene is C#CCSc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene?
The InChIKey is MTXQJYXDBMATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3S/c1-2-3-15-9-5-7(10(12,13)14)4-8(11)6-9/h1,4-6H,3H2.
What are the key properties of 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene?
1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene has a molecular weight of 250.67 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-prop-2-ynylsulfanyl-5-(trifluoromethyl)benzene is sourced from PubChem (CID 151129631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).