1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine

C17H28N2OS — CID 166075123

IUPAC1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)N1CCN(C)CC1
InChIInChI=1S/C17H28N2OS/c1-13-11-15(17(3,4)5)12-14(2)16(13)21(20)19-9-7-18(6)8-10-19/h11-12H,7-10H2,1-6H3
InChIKeyBSHXDCDKLVRNJH-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.87
Rot. Bonds2

About 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine

1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine (PubChem CID 166075123) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine.

Molecular Properties

Compound Name1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine
PubChem CID166075123
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)N1CCN(C)CC1
InChIInChI=1S/C17H28N2OS/c1-13-11-15(17(3,4)5)12-14(2)16(13)21(20)19-9-7-18(6)8-10-19/h11-12H,7-10H2,1-6H3
InChIKeyBSHXDCDKLVRNJH-UHFFFAOYSA-N
XLogP2.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2,6-dimethylbenzenesulfinate
CID 123340986
methyl (2S,4S)-1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
CID 58382869
13,27-ditert-butyl-3,6,9,17,20,23-hexamethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-29,30-dithiolate;hydrazine;nickel
CID 6418971
4-[1-(2,4,6-trimethylphenyl)sulfinylpiperidin-4-yl]morpholine
CID 146666638
(4aR)-9-tert-butyl-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepine
CID 167219984
(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium
CID 143094573
1,8-bis[(3,5-ditert-butylphenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradecane
CID 132917367
2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid
CID 142952974
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82891689
1-(1,1-diphenylethyl)-4,7-dimethyl-1,4,7-triazonane
CID 149041478
1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene
CID 70574918
4-amino-2,6-dimethyl-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83012679

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine?
The IUPAC name of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine (CID 166075123) is 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine.
What is the SMILES notation for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine?
The canonical SMILES for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine is Cc1cc(C(C)(C)C)cc(C)c1S(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine?
The InChIKey is BSHXDCDKLVRNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13-11-15(17(3,4)5)12-14(2)16(13)21(20)19-9-7-18(6)8-10-19/h11-12H,7-10H2,1-6H3.
What are the key properties of 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine?
1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine has a molecular weight of 308.49 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine is sourced from PubChem (CID 166075123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).