3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol

C10H17NOS2 — CID 106928087

IUPAC3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol
SMILESCC(C)(C)C(CS)CSc1ncco1
InChIInChI=1S/C10H17NOS2/c1-10(2,3)8(6-13)7-14-9-11-4-5-12-9/h4-5,8,13H,6-7H2,1-3H3
InChIKeyCXUGVUKFJLAKBD-UHFFFAOYSA-N
MW231.39 g/mol
LogP3.36
Rot. Bonds4

About 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol

3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol (PubChem CID 106928087) has the molecular formula C10H17NOS2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol
PubChem CID106928087
Molecular FormulaC10H17NOS2
Molecular Weight231.39 g/mol
Exact Mass231.08
IUPAC Name3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol
SMILESCC(C)(C)C(CS)CSc1ncco1
InChIInChI=1S/C10H17NOS2/c1-10(2,3)8(6-13)7-14-9-11-4-5-12-9/h4-5,8,13H,6-7H2,1-3H3
InChIKeyCXUGVUKFJLAKBD-UHFFFAOYSA-N
XLogP3.36
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol?
The IUPAC name of 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol (CID 106928087) is 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol.
What is the SMILES notation for 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol?
The canonical SMILES for 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol is CC(C)(C)C(CS)CSc1ncco1.
What is the InChIKey of 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol?
The InChIKey is CXUGVUKFJLAKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS2/c1-10(2,3)8(6-13)7-14-9-11-4-5-12-9/h4-5,8,13H,6-7H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol?
3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol has a molecular weight of 231.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,3-oxazol-2-ylsulfanylmethyl)butane-1-thiol is sourced from PubChem (CID 106928087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).