[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol

C12H12ClNOS2 — CID 82423099

IUPAC[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCc1cc(Cl)ccc1OCc1ncc(CS)s1
InChIInChI=1S/C12H12ClNOS2/c1-8-4-9(13)2-3-11(8)15-6-12-14-5-10(7-16)17-12/h2-5,16H,6-7H2,1H3
InChIKeyFOMNFDSDNLSTAI-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.11
Rot. Bonds4

About [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol

[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol (PubChem CID 82423099) has the molecular formula C12H12ClNOS2 and a molecular weight of 285.82 g/mol. Its IUPAC name is [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
PubChem CID82423099
Molecular FormulaC12H12ClNOS2
Molecular Weight285.82 g/mol
Exact Mass285.00
IUPAC Name[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol
SMILESCc1cc(Cl)ccc1OCc1ncc(CS)s1
InChIInChI=1S/C12H12ClNOS2/c1-8-4-9(13)2-3-11(8)15-6-12-14-5-10(7-16)17-12/h2-5,16H,6-7H2,1H3
InChIKeyFOMNFDSDNLSTAI-UHFFFAOYSA-N
XLogP4.11
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614010
1-[2-[(2,4-dichlorophenoxy)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82190991
2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 159980397
N-[[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 82422922
[4-[(4-chloro-2-methylphenoxy)methyl]phenyl]-trimethylsilane
CID 103438613
3-[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]propanoic acid
CID 82422936
4,6-dichloro-2-[(4-chloro-2-methylphenoxy)methyl]pyrimidine
CID 82169650
[2-[(2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanol
CID 82190879
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]thieno[2,3-d]pyrimidine
CID 62187776
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 1420043
5-[(5-chloro-2-methylphenoxy)methyl]-1,3-thiazol-2-amine
CID 79774221
(1S)-1-[5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanamine
CID 78933150

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol (CID 82423099) is [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol is Cc1cc(Cl)ccc1OCc1ncc(CS)s1.
What is the InChIKey of [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
The InChIKey is FOMNFDSDNLSTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS2/c1-8-4-9(13)2-3-11(8)15-6-12-14-5-10(7-16)17-12/h2-5,16H,6-7H2,1H3.
What are the key properties of [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol?
[2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol has a molecular weight of 285.82 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chloro-2-methylphenoxy)methyl]-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82423099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).