(2-benzyl-1,3-thiazol-4-yl)methanethiol

C11H11NS2 — CID 39099745

IUPAC(2-benzyl-1,3-thiazol-4-yl)methanethiol
SMILESSCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C11H11NS2/c13-7-10-8-14-11(12-10)6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2
InChIKeyIDJMQZPYTNBTJS-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.16
Rot. Bonds3

About (2-benzyl-1,3-thiazol-4-yl)methanethiol

(2-benzyl-1,3-thiazol-4-yl)methanethiol (PubChem CID 39099745) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is (2-benzyl-1,3-thiazol-4-yl)methanethiol.

Molecular Properties

Compound Name(2-benzyl-1,3-thiazol-4-yl)methanethiol
PubChem CID39099745
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name(2-benzyl-1,3-thiazol-4-yl)methanethiol
SMILESSCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C11H11NS2/c13-7-10-8-14-11(12-10)6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2
InChIKeyIDJMQZPYTNBTJS-UHFFFAOYSA-N
XLogP3.16
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylmethyl)-1,3-thiazol-4-yl]methanethiol
CID 39099748
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843
[2-(aminomethyl)-1,3-thiazol-4-yl]methanethiol
CID 82502783
(2-ethyl-1,3-thiazol-4-yl)methanethiol
CID 39099702
[4-(2-benzyl-1,3-thiazol-4-yl)phenyl]methanamine
CID 63152013
N-(2-aminoethyl)-2-(2-benzyl-1,3-thiazol-4-yl)acetamide
CID 119383166
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
3-[(2-benzyl-1,3-thiazol-4-yl)methylsulfonyl]propanamide
CID 56816685
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
2-benzyl-4-[(3-methylphenyl)methylsulfinylmethyl]-1,3-thiazole
CID 71935057

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,3-thiazol-4-yl)methanethiol?
The IUPAC name of (2-benzyl-1,3-thiazol-4-yl)methanethiol (CID 39099745) is (2-benzyl-1,3-thiazol-4-yl)methanethiol.
What is the SMILES notation for (2-benzyl-1,3-thiazol-4-yl)methanethiol?
The canonical SMILES for (2-benzyl-1,3-thiazol-4-yl)methanethiol is SCc1csc(Cc2ccccc2)n1.
What is the InChIKey of (2-benzyl-1,3-thiazol-4-yl)methanethiol?
The InChIKey is IDJMQZPYTNBTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c13-7-10-8-14-11(12-10)6-9-4-2-1-3-5-9/h1-5,8,13H,6-7H2.
What are the key properties of (2-benzyl-1,3-thiazol-4-yl)methanethiol?
(2-benzyl-1,3-thiazol-4-yl)methanethiol has a molecular weight of 221.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,3-thiazol-4-yl)methanethiol is sourced from PubChem (CID 39099745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).