2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole

C6H6ClNS2 — CID 119086256

IUPAC2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole
SMILESCl/C=C/CSc1nccs1
InChIInChI=1S/C6H6ClNS2/c7-2-1-4-9-6-8-3-5-10-6/h1-3,5H,4H2/b2-1+
InChIKeyYFEVWZZLLBDYBN-OWOJBTEDSA-N
MW191.71 g/mol
LogP2.99
Rot. Bonds3

About 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole

2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole (PubChem CID 119086256) has the molecular formula C6H6ClNS2 and a molecular weight of 191.71 g/mol. Its IUPAC name is 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole
PubChem CID119086256
Molecular FormulaC6H6ClNS2
Molecular Weight191.71 g/mol
Exact Mass190.96
IUPAC Name2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole
SMILESCl/C=C/CSc1nccs1
InChIInChI=1S/C6H6ClNS2/c7-2-1-4-9-6-8-3-5-10-6/h1-3,5H,4H2/b2-1+
InChIKeyYFEVWZZLLBDYBN-OWOJBTEDSA-N
XLogP2.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.71
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,3-thiazole
CID 60553360
5-(1,3-thiazol-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397335
5-methyl-2-(1,3-thiazol-2-ylsulfanylmethyl)-1,3-thiazole
CID 130670824
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
CID 64628516
2-(thiophen-2-ylmethylsulfanyl)-1,3-thiazole
CID 130628845
N-methyl-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 61386152
[4-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 61220084
2-(9-bromononylsulfanyl)-1,3-thiazole
CID 105343460
2-(1,3-thiazol-2-yltetrasulfanyl)-1,3-thiazole
CID 141178698
N-ethyl-5-(1,3-thiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-amine
CID 79774235
2-(4-bromo-3-chloro-3,4,4-trifluorobutyl)sulfanyl-1,3-thiazole
CID 146476592

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole?
The IUPAC name of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole (CID 119086256) is 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole?
The canonical SMILES for 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole is Cl/C=C/CSc1nccs1.
What is the InChIKey of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole?
The InChIKey is YFEVWZZLLBDYBN-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6ClNS2/c7-2-1-4-9-6-8-3-5-10-6/h1-3,5H,4H2/b2-1+.
What are the key properties of 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole?
2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole has a molecular weight of 191.71 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-chloroprop-2-enyl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 119086256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).