2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol

C10H11ClF2OS — CID 147446487

IUPAC2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol
SMILESCC(C)(S)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C10H11ClF2OS/c1-10(2,15)6-3-4-8(7(11)5-6)14-9(12)13/h3-5,9,15H,1-2H3
InChIKeyDXFJXTICKMBZOA-UHFFFAOYSA-N
MW252.71 g/mol
LogP4.11
Rot. Bonds3

About 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol

2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol (PubChem CID 147446487) has the molecular formula C10H11ClF2OS and a molecular weight of 252.71 g/mol. Its IUPAC name is 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol.

Molecular Properties

Compound Name2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol
PubChem CID147446487
Molecular FormulaC10H11ClF2OS
Molecular Weight252.71 g/mol
Exact Mass252.02
IUPAC Name2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol
SMILESCC(C)(S)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C10H11ClF2OS/c1-10(2,15)6-3-4-8(7(11)5-6)14-9(12)13/h3-5,9,15H,1-2H3
InChIKeyDXFJXTICKMBZOA-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 54.11
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

4-bromo-2-chloro-1-(difluoromethoxy)benzene
CID 46311538
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
4-tert-butyl-2-(difluoromethoxy)-1-methoxybenzene
CID 121300586
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779
3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
CID 28622690
3-chloro-4-(difluoromethoxy)-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65113256
3-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethylpropanamide;hydrochloride
CID 119676740
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302
1,2-dichloro-3-(difluoromethoxy)-5-methylbenzene
CID 130785589
3-chloro-4-(difluoromethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663580
2-amino-N-[3-chloro-4-(difluoromethoxy)phenyl]-2-methylbutanamide
CID 79806067

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol?
The IUPAC name of 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol (CID 147446487) is 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol.
What is the SMILES notation for 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol?
The canonical SMILES for 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol is CC(C)(S)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol?
The InChIKey is DXFJXTICKMBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2OS/c1-10(2,15)6-3-4-8(7(11)5-6)14-9(12)13/h3-5,9,15H,1-2H3.
What are the key properties of 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol?
2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol has a molecular weight of 252.71 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(difluoromethoxy)phenyl]propane-2-thiol is sourced from PubChem (CID 147446487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).