3-chloro-4-pentoxy-1,2,5-thiadiazole

C7H11ClN2OS — CID 10703512

IUPAC3-chloro-4-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1nsnc1Cl
InChIInChI=1S/C7H11ClN2OS/c1-2-3-4-5-11-7-6(8)9-12-10-7/h2-5H2,1H3
InChIKeyLCIXELKKGRTCSN-UHFFFAOYSA-N
MW206.70 g/mol
LogP2.76
Rot. Bonds5

About 3-chloro-4-pentoxy-1,2,5-thiadiazole

3-chloro-4-pentoxy-1,2,5-thiadiazole (PubChem CID 10703512) has the molecular formula C7H11ClN2OS and a molecular weight of 206.70 g/mol. Its IUPAC name is 3-chloro-4-pentoxy-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-pentoxy-1,2,5-thiadiazole
PubChem CID10703512
Molecular FormulaC7H11ClN2OS
Molecular Weight206.70 g/mol
Exact Mass206.03
IUPAC Name3-chloro-4-pentoxy-1,2,5-thiadiazole
SMILESCCCCCOc1nsnc1Cl
InChIInChI=1S/C7H11ClN2OS/c1-2-3-4-5-11-7-6(8)9-12-10-7/h2-5H2,1H3
InChIKeyLCIXELKKGRTCSN-UHFFFAOYSA-N
XLogP2.76
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-ethoxyethoxy)-1,2,5-thiadiazole
CID 43808045
3-but-3-ynoxy-4-chloro-1,2,5-thiadiazole
CID 106794851
4-chloro-5-ethyl-6-pentoxypyrimidine
CID 63735031
3-chloro-4-pentan-2-yloxy-1,2,5-thiadiazole
CID 102981546
(E)-2-(4-hexoxy-1,2,5-thiadiazol-3-yl)-N,N-dimethylbut-2-en-1-amine
CID 177224992
3-hexoxy-4-(2-methyl-3-pyridinyl)-1,2,5-thiadiazole
CID 175403000
4-chloro-2-ethyl-6-hexoxy-5-methylpyrimidine
CID 80973551
4-chloro-5-pentoxytriazine
CID 88526030
3-pentoxy-1,2,5-thiadiazole
CID 67813454
4-dodecoxy-5-(4-dodecoxy-1,3-thiazol-5-yl)-1,3-thiazole
CID 59523103
5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methylpyridin-1-ium-3-ol
CID 146509622
3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4-pentoxy-1,2,5-thiadiazole
CID 10827730

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pentoxy-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-pentoxy-1,2,5-thiadiazole (CID 10703512) is 3-chloro-4-pentoxy-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-pentoxy-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-pentoxy-1,2,5-thiadiazole is CCCCCOc1nsnc1Cl.
What is the InChIKey of 3-chloro-4-pentoxy-1,2,5-thiadiazole?
The InChIKey is LCIXELKKGRTCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2OS/c1-2-3-4-5-11-7-6(8)9-12-10-7/h2-5H2,1H3.
What are the key properties of 3-chloro-4-pentoxy-1,2,5-thiadiazole?
3-chloro-4-pentoxy-1,2,5-thiadiazole has a molecular weight of 206.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pentoxy-1,2,5-thiadiazole is sourced from PubChem (CID 10703512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).