2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol

C9H13NOS2 — CID 106928156

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSc1nc(C)c(C)o1
InChIInChI=1S/C9H13NOS2/c1-6(4-12)5-13-9-10-7(2)8(3)11-9/h12H,1,4-5H2,2-3H3
InChIKeyUXPZNCHRPOVXSM-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.87
Rot. Bonds4

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol (PubChem CID 106928156) has the molecular formula C9H13NOS2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol
PubChem CID106928156
Molecular FormulaC9H13NOS2
Molecular Weight215.34 g/mol
Exact Mass215.04
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol
SMILESC=C(CS)CSc1nc(C)c(C)o1
InChIInChI=1S/C9H13NOS2/c1-6(4-12)5-13-9-10-7(2)8(3)11-9/h12H,1,4-5H2,2-3H3
InChIKeyUXPZNCHRPOVXSM-UHFFFAOYSA-N
XLogP2.87
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetate
CID 103607414
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]butan-1-ol
CID 106923624
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 103761124
2-(cyclopropylmethylsulfanyl)-4,5-dimethyl-1,3-oxazole
CID 131207208
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 39922193
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-phenylacetamide
CID 9456919
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2,3-dimethylbutan-2-ol
CID 106923627
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 9423677
1-(2,4-dihydroxyphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 75413789
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylpropan-1-amine
CID 106923898
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-methylbutan-2-amine
CID 106927874
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 39923211

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol (CID 106928156) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol is C=C(CS)CSc1nc(C)c(C)o1.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol?
The InChIKey is UXPZNCHRPOVXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS2/c1-6(4-12)5-13-9-10-7(2)8(3)11-9/h12H,1,4-5H2,2-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol has a molecular weight of 215.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]prop-2-ene-1-thiol is sourced from PubChem (CID 106928156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).