2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol

C9H15NOS2 — CID 106928123

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol
SMILESCCC(CS)CSc1nc(C)co1
InChIInChI=1S/C9H15NOS2/c1-3-8(5-12)6-13-9-10-7(2)4-11-9/h4,8,12H,3,5-6H2,1-2H3
InChIKeyYAILQZAXUKCMCR-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol

2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol (PubChem CID 106928123) has the molecular formula C9H15NOS2 and a molecular weight of 217.36 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol
PubChem CID106928123
Molecular FormulaC9H15NOS2
Molecular Weight217.36 g/mol
Exact Mass217.06
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol
SMILESCCC(CS)CSc1nc(C)co1
InChIInChI=1S/C9H15NOS2/c1-3-8(5-12)6-13-9-10-7(2)4-11-9/h4,8,12H,3,5-6H2,1-2H3
InChIKeyYAILQZAXUKCMCR-UHFFFAOYSA-N
XLogP3.03
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-2-ol
CID 106933459
3,3-dimethyl-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106927786
1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]hexan-2-ol
CID 22367311
2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 106924260
2-(ethylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106925190
1-(4-ethoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927594
1-(3,5-dimethylphenyl)-N-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927779
3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 106920797
2-(3,3-diethoxypropylsulfanyl)-4-methyl-1,3-oxazole
CID 106924051
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-ol
CID 106923608
N-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanamine
CID 106927657
methyl 2-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106925140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol (CID 106928123) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol is CCC(CS)CSc1nc(C)co1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol?
The InChIKey is YAILQZAXUKCMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS2/c1-3-8(5-12)6-13-9-10-7(2)4-11-9/h4,8,12H,3,5-6H2,1-2H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol has a molecular weight of 217.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol is sourced from PubChem (CID 106928123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).