[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol

C11H11NOS2 — CID 10490065

IUPAC[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol
SMILESSCc1ccc(-c2cc(CS)on2)cc1
InChIInChI=1S/C11H11NOS2/c14-6-8-1-3-9(4-2-8)11-5-10(7-15)13-12-11/h1-5,14-15H,6-7H2
InChIKeyBHFKUQZWYQTZLU-UHFFFAOYSA-N
MW237.35 g/mol
LogP3.20
Rot. Bonds3

About [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol

[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol (PubChem CID 10490065) has the molecular formula C11H11NOS2 and a molecular weight of 237.35 g/mol. Its IUPAC name is [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol.

Molecular Properties

Compound Name[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol
PubChem CID10490065
Molecular FormulaC11H11NOS2
Molecular Weight237.35 g/mol
Exact Mass237.03
IUPAC Name[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol
SMILESSCc1ccc(-c2cc(CS)on2)cc1
InChIInChI=1S/C11H11NOS2/c14-6-8-1-3-9(4-2-8)11-5-10(7-15)13-12-11/h1-5,14-15H,6-7H2
InChIKeyBHFKUQZWYQTZLU-UHFFFAOYSA-N
XLogP3.20
TPSA26.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 64787197
[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 42895471
[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanol
CID 22064141
sodium [3-(4-methylphenyl)-1,2-oxazol-5-yl]methanesulfinate
CID 165455866
5-(phenoxymethyl)-3-phenyl-1,2-oxazole
CID 1480808
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-5-[[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2-oxazol-5-yl]methoxymethyl]-1,2-oxazole
CID 142762879
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
3-(3,4-dichlorophenyl)-5-(iodomethyl)-1,2-oxazole
CID 119091467
N,N-dimethyl-1-(3-phenyl-1,2-oxazol-5-yl)methanamine
CID 15761396
5-(azocan-1-ylmethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 55648727
[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]methanol
CID 5200457
2-[3-(4-propan-2-ylphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82294611

Frequently Asked Questions

What is the IUPAC name of [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol?
The IUPAC name of [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol (CID 10490065) is [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol.
What is the SMILES notation for [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol?
The canonical SMILES for [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol is SCc1ccc(-c2cc(CS)on2)cc1.
What is the InChIKey of [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol?
The InChIKey is BHFKUQZWYQTZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2/c14-6-8-1-3-9(4-2-8)11-5-10(7-15)13-12-11/h1-5,14-15H,6-7H2.
What are the key properties of [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol?
[4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol has a molecular weight of 237.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(sulfanylmethyl)-1,2-oxazol-3-yl]phenyl]methanethiol is sourced from PubChem (CID 10490065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).