ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine

C20H42BNO2S — CID 143146335

IUPACethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine
SMILESCC.CCC(N)C(C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CS
InChIInChI=1S/C17H32BNO2.C2H6.CH4S/c1-7-15(19)12(2)13-8-10-14(11-9-13)18-20-16(3,4)17(5,6)21-18;2*1-2/h10,12-13,15H,7-9,11,19H2,1-6H3;1-2H3;2H,1H3
InChIKeyMAWFKSVFEKJYOI-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.29
Rot. Bonds4

About ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine

ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine (PubChem CID 143146335) has the molecular formula C20H42BNO2S and a molecular weight of 371.44 g/mol. Its IUPAC name is ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine.

Molecular Properties

Compound Nameethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine
PubChem CID143146335
Molecular FormulaC20H42BNO2S
Molecular Weight371.44 g/mol
Exact Mass371.30
IUPAC Nameethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine
SMILESCC.CCC(N)C(C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CS
InChIInChI=1S/C17H32BNO2.C2H6.CH4S/c1-7-15(19)12(2)13-8-10-14(11-9-13)18-20-16(3,4)17(5,6)21-18;2*1-2/h10,12-13,15H,7-9,11,19H2,1-6H3;1-2H3;2H,1H3
InChIKeyMAWFKSVFEKJYOI-UHFFFAOYSA-N
XLogP5.29
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]butan-2-one
CID 159161788
4,4,5,5-tetramethyl-2-(4-propylcyclohexen-1-yl)-1,3,2-dioxaborolane
CID 56737715
4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
4,4,5,5-tetramethyl-2-[4-[4-(2-methylpropyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
CID 140748247
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carbonitrile
CID 99771074
(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 99775026
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetic acid
CID 68726848
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl] butanoate
CID 175145575
CID 90049667
CID 90049667
3-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]propanenitrile
CID 168841918
benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 86692346
4,4,5,5-tetramethyl-2-[(3S)-3-methylcyclopenten-1-yl]-1,3,2-dioxaborolane
CID 164872405

Frequently Asked Questions

What is the IUPAC name of ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine?
The IUPAC name of ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine (CID 143146335) is ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine.
What is the SMILES notation for ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine?
The canonical SMILES for ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine is CC.CCC(N)C(C)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CS.
What is the InChIKey of ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine?
The InChIKey is MAWFKSVFEKJYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32BNO2.C2H6.CH4S/c1-7-15(19)12(2)13-8-10-14(11-9-13)18-20-16(3,4)17(5,6)21-18;2*1-2/h10,12-13,15H,7-9,11,19H2,1-6H3;1-2H3;2H,1H3.
What are the key properties of ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine?
ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine has a molecular weight of 371.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanethiol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]pentan-3-amine is sourced from PubChem (CID 143146335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).