4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline

C10H13ClFNS — CID 163522015

IUPAC4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline
SMILESC/C=S(/Cl)c1ccc(N(C)C)cc1F
InChIInChI=1S/C10H13ClFNS/c1-4-14(11)10-6-5-8(13(2)3)7-9(10)12/h4-7H,1-3H3
InChIKeyDLQJFJIICZXERG-UHFFFAOYSA-N
MW233.74 g/mol
LogP3.50
Rot. Bonds2

About 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline

4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline (PubChem CID 163522015) has the molecular formula C10H13ClFNS and a molecular weight of 233.74 g/mol. Its IUPAC name is 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline
PubChem CID163522015
Molecular FormulaC10H13ClFNS
Molecular Weight233.74 g/mol
Exact Mass233.04
IUPAC Name4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline
SMILESC/C=S(/Cl)c1ccc(N(C)C)cc1F
InChIInChI=1S/C10H13ClFNS/c1-4-14(11)10-6-5-8(13(2)3)7-9(10)12/h4-7H,1-3H3
InChIKeyDLQJFJIICZXERG-UHFFFAOYSA-N
XLogP3.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline (CID 163522015) is 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline is C/C=S(/Cl)c1ccc(N(C)C)cc1F.
What is the InChIKey of 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline?
The InChIKey is DLQJFJIICZXERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNS/c1-4-14(11)10-6-5-8(13(2)3)7-9(10)12/h4-7H,1-3H3.
What are the key properties of 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline?
4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline has a molecular weight of 233.74 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 163522015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).