2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol

C17H20S — CID 140644848

IUPAC2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol
SMILESCCc1c(C)c(C)c(C)c(-c2ccccc2)c1S
InChIInChI=1S/C17H20S/c1-5-15-12(3)11(2)13(4)16(17(15)18)14-9-7-6-8-10-14/h6-10,18H,5H2,1-4H3
InChIKeyNHCAVZMGWRTAEV-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.13
Rot. Bonds2

About 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol

2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol (PubChem CID 140644848) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol.

Molecular Properties

Compound Name2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol
PubChem CID140644848
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol
SMILESCCc1c(C)c(C)c(C)c(-c2ccccc2)c1S
InChIInChI=1S/C17H20S/c1-5-15-12(3)11(2)13(4)16(17(15)18)14-9-7-6-8-10-14/h6-10,18H,5H2,1-4H3
InChIKeyNHCAVZMGWRTAEV-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.13
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-ethyl-2,3,4,5-tetramethyl-6-phenylbenzene
CID 140985823
1,2-diethyl-3,4,5,6-tetraphenylbenzene
CID 58012801
ethane;1,2,3,4,5-pentamethyl-6-phenylbenzene
CID 91414507
2,3-diethyl-1,4-diphenylbenzene
CID 59383229
1,2,3,4,5,6,8-heptamethyl-7,9,10-triphenylanthracene
CID 59002262
8-ethyl-3,6,7-trimethyl-2-phenyl-1H-indolizin-5-one
CID 22086858
3,4-dimethyl-2-phenylbenzenethiol
CID 20871539
3,4-dimethyl-2,5,6-triphenylphosphinine
CID 102048135
(2,4-diethyl-3-phenylphenyl)methanamine
CID 174539213
1-ethyl-2,4-dimethyl-3,5-diphenylbenzene
CID 173306034
2,3-diethyl-1,4-dimethylnaphthalene
CID 59270753
2-phenyl-3-sulfanylcycloprop-2-en-1-one
CID 12695478

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol?
The IUPAC name of 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol (CID 140644848) is 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol.
What is the SMILES notation for 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol?
The canonical SMILES for 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol is CCc1c(C)c(C)c(C)c(-c2ccccc2)c1S.
What is the InChIKey of 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol?
The InChIKey is NHCAVZMGWRTAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-5-15-12(3)11(2)13(4)16(17(15)18)14-9-7-6-8-10-14/h6-10,18H,5H2,1-4H3.
What are the key properties of 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol?
2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol has a molecular weight of 256.41 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol is sourced from PubChem (CID 140644848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).