3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole

C12H15NOS2 — CID 112795792

IUPAC3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
SMILESCCCCSCc1cc(-c2cccs2)on1
InChIInChI=1S/C12H15NOS2/c1-2-3-6-15-9-10-8-11(14-13-10)12-5-4-7-16-12/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyHDZGGZSVRMIWNP-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.44
Rot. Bonds6

About 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole

3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole (PubChem CID 112795792) has the molecular formula C12H15NOS2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
PubChem CID112795792
Molecular FormulaC12H15NOS2
Molecular Weight253.39 g/mol
Exact Mass253.06
IUPAC Name3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
SMILESCCCCSCc1cc(-c2cccs2)on1
InChIInChI=1S/C12H15NOS2/c1-2-3-6-15-9-10-8-11(14-13-10)12-5-4-7-16-12/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyHDZGGZSVRMIWNP-UHFFFAOYSA-N
XLogP4.44
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.44
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

[4-(ethylcarbamoyl)phenyl] 2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetate
CID 86960884
3-(5-thiophen-2-yl-1,2-oxazol-3-yl)propan-1-ol
CID 170887655
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 49014043
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole
CID 47021155
N-pyridin-4-yl-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 49016833
2-methyl-6-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146830
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8942054
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134577
3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]phenol
CID 104590345
N-[4-(2-methylsulfanylethyl)phenyl]-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]acetamide
CID 86885155
3-methyl-5-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 8749191
3-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-amine
CID 66220273

Frequently Asked Questions

What is the IUPAC name of 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole?
The IUPAC name of 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole (CID 112795792) is 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole.
What is the SMILES notation for 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole?
The canonical SMILES for 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole is CCCCSCc1cc(-c2cccs2)on1.
What is the InChIKey of 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole?
The InChIKey is HDZGGZSVRMIWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS2/c1-2-3-6-15-9-10-8-11(14-13-10)12-5-4-7-16-12/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole?
3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole has a molecular weight of 253.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylsulfanylmethyl)-5-thiophen-2-yl-1,2-oxazole is sourced from PubChem (CID 112795792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).