2-chloro-5-(diethylamino)-4-fluorobenzenethiol

C10H13ClFNS — CID 175066537

IUPAC2-chloro-5-(diethylamino)-4-fluorobenzenethiol
SMILESCCN(CC)c1cc(S)c(Cl)cc1F
InChIInChI=1S/C10H13ClFNS/c1-3-13(4-2)9-6-10(14)7(11)5-8(9)12/h5-6,14H,3-4H2,1-2H3
InChIKeyVDHJBIIARLTQNM-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.61
Rot. Bonds3

About 2-chloro-5-(diethylamino)-4-fluorobenzenethiol

2-chloro-5-(diethylamino)-4-fluorobenzenethiol (PubChem CID 175066537) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 2-chloro-5-(diethylamino)-4-fluorobenzenethiol.

Molecular Properties

Compound Name2-chloro-5-(diethylamino)-4-fluorobenzenethiol
PubChem CID175066537
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name2-chloro-5-(diethylamino)-4-fluorobenzenethiol
SMILESCCN(CC)c1cc(S)c(Cl)cc1F
InChIInChI=1S/C10H13ClFNS/c1-3-13(4-2)9-6-10(14)7(11)5-8(9)12/h5-6,14H,3-4H2,1-2H3
InChIKeyVDHJBIIARLTQNM-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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4-chloro-N,N-diethyl-2-methylaniline
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2-chloro-4-fluoro-5-(2,3,4,5,6-pentafluorophenyl)benzenethiol
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4-chloro-2-fluoro-5-methylbenzenethiol
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2-chloro-N,N-diethyl-4-iodoaniline
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2-[4-(aminomethyl)-N-ethyl-2-fluoroanilino]ethanol
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N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
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4-(bromomethyl)-2-chloro-N,N-diethylaniline
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(diethylamino)-4-fluorobenzenethiol?
The IUPAC name of 2-chloro-5-(diethylamino)-4-fluorobenzenethiol (CID 175066537) is 2-chloro-5-(diethylamino)-4-fluorobenzenethiol.
What is the SMILES notation for 2-chloro-5-(diethylamino)-4-fluorobenzenethiol?
The canonical SMILES for 2-chloro-5-(diethylamino)-4-fluorobenzenethiol is CCN(CC)c1cc(S)c(Cl)cc1F.
What is the InChIKey of 2-chloro-5-(diethylamino)-4-fluorobenzenethiol?
The InChIKey is VDHJBIIARLTQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-3-13(4-2)9-6-10(14)7(11)5-8(9)12/h5-6,14H,3-4H2,1-2H3.
What are the key properties of 2-chloro-5-(diethylamino)-4-fluorobenzenethiol?
2-chloro-5-(diethylamino)-4-fluorobenzenethiol has a molecular weight of 233.74 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(diethylamino)-4-fluorobenzenethiol is sourced from PubChem (CID 175066537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).