1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane

C11H22S2 — CID 170073695

IUPAC1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane
SMILESCCC1CCC(C(C)(C)SS)CC1
InChIInChI=1S/C11H22S2/c1-4-9-5-7-10(8-6-9)11(2,3)13-12/h9-10,12H,4-8H2,1-3H3
InChIKeyPVLRUFPKJDXRFF-UHFFFAOYSA-N
MW218.43 g/mol
LogP4.56
Rot. Bonds3

About 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane

1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane (PubChem CID 170073695) has the molecular formula C11H22S2 and a molecular weight of 218.43 g/mol. Its IUPAC name is 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane.

Molecular Properties

Compound Name1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane
PubChem CID170073695
Molecular FormulaC11H22S2
Molecular Weight218.43 g/mol
Exact Mass218.12
IUPAC Name1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane
SMILESCCC1CCC(C(C)(C)SS)CC1
InChIInChI=1S/C11H22S2/c1-4-9-5-7-10(8-6-9)11(2,3)13-12/h9-10,12H,4-8H2,1-3H3
InChIKeyPVLRUFPKJDXRFF-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane?
The IUPAC name of 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane (CID 170073695) is 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane.
What is the SMILES notation for 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane?
The canonical SMILES for 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane is CCC1CCC(C(C)(C)SS)CC1.
What is the InChIKey of 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane?
The InChIKey is PVLRUFPKJDXRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S2/c1-4-9-5-7-10(8-6-9)11(2,3)13-12/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane?
1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane has a molecular weight of 218.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(disulfanyl)propan-2-yl]-4-ethylcyclohexane is sourced from PubChem (CID 170073695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).