[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol

C16H24OS — CID 116872471

IUPAC[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol
SMILESCc1cc(C(C)(C)C)cc(C)c1C1(CS)COC1
InChIInChI=1S/C16H24OS/c1-11-6-13(15(3,4)5)7-12(2)14(11)16(10-18)8-17-9-16/h6-7,18H,8-10H2,1-5H3
InChIKeyMLIMHBUKNPOOJU-UHFFFAOYSA-N
MW264.43 g/mol
LogP3.80
Rot. Bonds2

About [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol

[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol (PubChem CID 116872471) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol.

Molecular Properties

Compound Name[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol
PubChem CID116872471
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol
SMILESCc1cc(C(C)(C)C)cc(C)c1C1(CS)COC1
InChIInChI=1S/C16H24OS/c1-11-6-13(15(3,4)5)7-12(2)14(11)16(10-18)8-17-9-16/h6-7,18H,8-10H2,1-5H3
InChIKeyMLIMHBUKNPOOJU-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]-N-methylmethanamine
CID 116869268
[3-(2-methoxy-3,4,6-trimethylphenyl)oxetan-3-yl]methanethiol
CID 116872520
3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-ol
CID 116872991
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanethiol
CID 116872512
[3-(6-methylnaphthalen-2-yl)oxetan-3-yl]methanethiol
CID 116872519
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanol
CID 116829779
2-[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]acetonitrile
CID 116873252
3-(chloromethyl)-3-(4-methoxy-2,3,6-trimethylphenyl)oxetane
CID 116871462
2-[3-(2-methoxy-4,6-dimethylphenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116869938
N-[[3-(2,3,5,6-tetramethylphenyl)oxetan-3-yl]methyl]ethanamine
CID 116870490
4-(4-tert-butyl-2,6-dimethylphenyl)butane-1-thiol
CID 95461659
6-tert-butyl-3-(2,2-dimethylpropyl)-1,1,3,4-tetramethyl-2H-indene
CID 615183

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol?
The IUPAC name of [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol (CID 116872471) is [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol.
What is the SMILES notation for [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol?
The canonical SMILES for [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol is Cc1cc(C(C)(C)C)cc(C)c1C1(CS)COC1.
What is the InChIKey of [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol?
The InChIKey is MLIMHBUKNPOOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-11-6-13(15(3,4)5)7-12(2)14(11)16(10-18)8-17-9-16/h6-7,18H,8-10H2,1-5H3.
What are the key properties of [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol?
[3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol has a molecular weight of 264.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butyl-2,6-dimethylphenyl)oxetan-3-yl]methanethiol is sourced from PubChem (CID 116872471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).