2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane

C19H25ClOS — CID 174778853

IUPAC2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane
SMILESCc1cc(C(Cl)Cc2ccccc2)cc(C(C)(C)C)c1O.S
InChIInChI=1S/C19H23ClO.H2S/c1-13-10-15(12-16(18(13)21)19(2,3)4)17(20)11-14-8-6-5-7-9-14;/h5-10,12,17,21H,11H2,1-4H3;1H2
InChIKeyYUPKFMVHSCESBG-UHFFFAOYSA-N
MW336.93 g/mol
LogP5.63
Rot. Bonds3

About 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane

2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane (PubChem CID 174778853) has the molecular formula C19H25ClOS and a molecular weight of 336.93 g/mol. Its IUPAC name is 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane.

Molecular Properties

Compound Name2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane
PubChem CID174778853
Molecular FormulaC19H25ClOS
Molecular Weight336.93 g/mol
Exact Mass336.13
IUPAC Name2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane
SMILESCc1cc(C(Cl)Cc2ccccc2)cc(C(C)(C)C)c1O.S
InChIInChI=1S/C19H23ClO.H2S/c1-13-10-15(12-16(18(13)21)19(2,3)4)17(20)11-14-8-6-5-7-9-14;/h5-10,12,17,21H,11H2,1-4H3;1H2
InChIKeyYUPKFMVHSCESBG-UHFFFAOYSA-N
XLogP5.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.93
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-methyl-4-[1,2,2-tris(3-tert-butyl-4-hydroxy-5-methylphenyl)ethyl]phenol
CID 22725885
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)butyl]-6-methylphenol
CID 22019961
4-(1-chloro-2-phenylethyl)phenol;sulfane
CID 67803217
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxy-5-methylphenyl)propyl]-6-methylphenol;2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 160596622
2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)acetic acid
CID 21455364
benzyl-(3-tert-butyl-4-hydroxy-5-methylphenyl)-methylsulfanium
CID 18350087
1,2-ditert-butyl-4-(1-phenylpropan-2-yl)benzene
CID 101326632
4-(2-chloro-2-phenylethyl)-1,2-dimethylbenzene
CID 50888148
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
3-(1-chloro-2-phenylethyl)benzoic acid
CID 50887894
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
4-[(R)-(4-benzylpiperazin-1-yl)-(4-chlorophenyl)methyl]-2,6-ditert-butylphenol
CID 2147369

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane?
The IUPAC name of 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane (CID 174778853) is 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane.
What is the SMILES notation for 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane?
The canonical SMILES for 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane is Cc1cc(C(Cl)Cc2ccccc2)cc(C(C)(C)C)c1O.S.
What is the InChIKey of 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane?
The InChIKey is YUPKFMVHSCESBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO.H2S/c1-13-10-15(12-16(18(13)21)19(2,3)4)17(20)11-14-8-6-5-7-9-14;/h5-10,12,17,21H,11H2,1-4H3;1H2.
What are the key properties of 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane?
2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane has a molecular weight of 336.93 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(1-chloro-2-phenylethyl)-6-methylphenol;sulfane is sourced from PubChem (CID 174778853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).