ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate

C20H40OS — CID 142531600

IUPACethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate
SMILESCC.CC(C)(C)S.CCCC(C)c1c(C)cc(C)cc1C.O
InChIInChI=1S/C14H22.C4H10S.C2H6.H2O/c1-6-7-11(3)14-12(4)8-10(2)9-13(14)5;1-4(2,3)5;1-2;/h8-9,11H,6-7H2,1-5H3;5H,1-3H3;1-2H3;1H2
InChIKeyZRANHJGFXRHNJQ-UHFFFAOYSA-N
MW328.61 g/mol
LogP6.43
Rot. Bonds3

About ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate

ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate (PubChem CID 142531600) has the molecular formula C20H40OS and a molecular weight of 328.61 g/mol. Its IUPAC name is ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate.

Molecular Properties

Compound Nameethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate
PubChem CID142531600
Molecular FormulaC20H40OS
Molecular Weight328.61 g/mol
Exact Mass328.28
IUPAC Nameethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate
SMILESCC.CC(C)(C)S.CCCC(C)c1c(C)cc(C)cc1C.O
InChIInChI=1S/C14H22.C4H10S.C2H6.H2O/c1-6-7-11(3)14-12(4)8-10(2)9-13(14)5;1-4(2,3)5;1-2;/h8-9,11H,6-7H2,1-5H3;5H,1-3H3;1-2H3;1H2
InChIKeyZRANHJGFXRHNJQ-UHFFFAOYSA-N
XLogP6.43
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-2-octan-2-ylbenzene
CID 101366430
2-butan-2-yl-1,3,5-trimethylbenzene;ethane;propane
CID 176709600
2-(1-chloro-2-propylpentyl)-1,3,5-trimethylbenzene
CID 82987069
N-methyl-3-(2,4,6-trimethylphenyl)butan-1-amine
CID 82077222
2-(2,4,6-trimethylphenyl)propan-1-ol
CID 64989562
2-(3,3-dimethylpentan-2-yl)-1,3,5-trimethylbenzene;ethane;methane;propane
CID 145389725
2-(1-bromo-2-propylpentyl)-1,3,5-trimethylbenzene
CID 82987727
N,2-dipropyl-1-(2,4,6-trimethylphenyl)pentan-1-amine
CID 82985195
1-(2,4,6-trimethylphenyl)butylhydrazine
CID 105282251
2-(1-bromononyl)-1,3,5-trimethylbenzene
CID 65428123
2-(1-cyclopenta-1,3-dien-1-ylbutyl)-1,3,5-trimethylbenzene
CID 139712973
N-ethyl-1-(2-fluoro-4,6-dimethylphenyl)butan-1-amine
CID 106881356

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate?
The IUPAC name of ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate (CID 142531600) is ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate.
What is the SMILES notation for ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate?
The canonical SMILES for ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate is CC.CC(C)(C)S.CCCC(C)c1c(C)cc(C)cc1C.O.
What is the InChIKey of ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate?
The InChIKey is ZRANHJGFXRHNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C4H10S.C2H6.H2O/c1-6-7-11(3)14-12(4)8-10(2)9-13(14)5;1-4(2,3)5;1-2;/h8-9,11H,6-7H2,1-5H3;5H,1-3H3;1-2H3;1H2.
What are the key properties of ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate?
ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate has a molecular weight of 328.61 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane-2-thiol;1,3,5-trimethyl-2-pentan-2-ylbenzene;hydrate is sourced from PubChem (CID 142531600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).