3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol

C10H8ClFS — CID 169486373

IUPAC3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
SMILESFc1cc(C#CCS)ccc1CCl
InChIInChI=1S/C10H8ClFS/c11-7-9-4-3-8(2-1-5-13)6-10(9)12/h3-4,6,13H,5,7H2
InChIKeyJCLKYZMZQZZOTN-UHFFFAOYSA-N
MW214.69 g/mol
LogP2.85
Rot. Bonds1

About 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol

3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol (PubChem CID 169486373) has the molecular formula C10H8ClFS and a molecular weight of 214.69 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
PubChem CID169486373
Molecular FormulaC10H8ClFS
Molecular Weight214.69 g/mol
Exact Mass214.00
IUPAC Name3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
SMILESFc1cc(C#CCS)ccc1CCl
InChIInChI=1S/C10H8ClFS/c11-7-9-4-3-8(2-1-5-13)6-10(9)12/h3-4,6,13H,5,7H2
InChIKeyJCLKYZMZQZZOTN-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.69
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-4-(3-sulfanylprop-1-ynyl)phenyl]propanoic acid
CID 169487380
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
[4-(4-chlorobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170467770
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486783
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170466096
4-(chloromethyl)-3-fluorophenol
CID 54246792
2-methoxy-4-(3-sulfanylprop-1-ynyl)phenol
CID 169486394
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273
9H-fluoren-9-ylmethyl N-[4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynyl]carbamate
CID 170460576
3-(4-ethynylphenyl)prop-2-yne-1-thiol
CID 169486079
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol?
The IUPAC name of 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol (CID 169486373) is 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol.
What is the SMILES notation for 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol?
The canonical SMILES for 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol is Fc1cc(C#CCS)ccc1CCl.
What is the InChIKey of 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol?
The InChIKey is JCLKYZMZQZZOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFS/c11-7-9-4-3-8(2-1-5-13)6-10(9)12/h3-4,6,13H,5,7H2.
What are the key properties of 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol?
3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol has a molecular weight of 214.69 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol is sourced from PubChem (CID 169486373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).