3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol

C14H18ClFOS — CID 114012564

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFOS/c1-13(2)5-6-18-9-14(13,17)8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyNGAGEJTVLMZJPA-UHFFFAOYSA-N
MW288.81 g/mol
LogP3.92
Rot. Bonds2

About 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol

3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol (PubChem CID 114012564) has the molecular formula C14H18ClFOS and a molecular weight of 288.81 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol
PubChem CID114012564
Molecular FormulaC14H18ClFOS
Molecular Weight288.81 g/mol
Exact Mass288.08
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol
SMILESCC1(C)CCSCC1(O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18ClFOS/c1-13(2)5-6-18-9-14(13,17)8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3
InChIKeyNGAGEJTVLMZJPA-UHFFFAOYSA-N
XLogP3.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-ol
CID 107883637
4,4-dimethyl-3-[(4-methylphenyl)methyl]thian-3-ol
CID 79955181
3-[(2,4-dichlorophenyl)methyl]-4,4-dimethylthian-3-ol
CID 79955546
4,4-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]thian-3-ol
CID 79955355
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
1-[(4-chloro-3-fluorophenyl)methyl]cyclohex-2-en-1-ol
CID 107883733
4-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethyloxan-4-ol
CID 114012555
[1-[(4-chloro-3-fluorophenyl)methyl]cyclopentyl]methanol
CID 107894887
3-[(4-chloro-3-fluorophenyl)methyl]oxolan-3-ol
CID 107883464
1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 107883803
4-tert-butyl-1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883412

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol (CID 114012564) is 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol is CC1(C)CCSCC1(O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol?
The InChIKey is NGAGEJTVLMZJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFOS/c1-13(2)5-6-18-9-14(13,17)8-10-3-4-11(15)12(16)7-10/h3-4,7,17H,5-6,8-9H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol?
3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol has a molecular weight of 288.81 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl]-4,4-dimethylthian-3-ol is sourced from PubChem (CID 114012564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).