2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol

C18H36S — CID 135234051

IUPAC2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol
SMILESCCCC(C)(CC)C1(C)C(C)CC(C)CC1CCS
InChIInChI=1S/C18H36S/c1-7-10-17(5,8-2)18(6)15(4)12-14(3)13-16(18)9-11-19/h14-16,19H,7-13H2,1-6H3
InChIKeyAEMWUNQABHCTKZ-UHFFFAOYSA-N
MW284.55 g/mol
LogP6.21
Rot. Bonds6

About 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol

2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol (PubChem CID 135234051) has the molecular formula C18H36S and a molecular weight of 284.55 g/mol. Its IUPAC name is 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol.

Molecular Properties

Compound Name2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol
PubChem CID135234051
Molecular FormulaC18H36S
Molecular Weight284.55 g/mol
Exact Mass284.25
IUPAC Name2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol
SMILESCCCC(C)(CC)C1(C)C(C)CC(C)CC1CCS
InChIInChI=1S/C18H36S/c1-7-10-17(5,8-2)18(6)15(4)12-14(3)13-16(18)9-11-19/h14-16,19H,7-13H2,1-6H3
InChIKeyAEMWUNQABHCTKZ-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol?
The IUPAC name of 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol (CID 135234051) is 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol.
What is the SMILES notation for 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol?
The canonical SMILES for 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol is CCCC(C)(CC)C1(C)C(C)CC(C)CC1CCS.
What is the InChIKey of 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol?
The InChIKey is AEMWUNQABHCTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36S/c1-7-10-17(5,8-2)18(6)15(4)12-14(3)13-16(18)9-11-19/h14-16,19H,7-13H2,1-6H3.
What are the key properties of 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol?
2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol has a molecular weight of 284.55 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5-trimethyl-2-(3-methylhexan-3-yl)cyclohexyl]ethanethiol is sourced from PubChem (CID 135234051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).