3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane

C18H26S — CID 126513432

IUPAC3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane
SMILESC(#CSC#CCC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C18H26S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h17-18H,1-6,9-14H2
InChIKeyIEBWMGOIPCMESR-UHFFFAOYSA-N
MW274.47 g/mol
LogP5.58
Rot. Bonds2

About 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane

3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane (PubChem CID 126513432) has the molecular formula C18H26S and a molecular weight of 274.47 g/mol. Its IUPAC name is 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane.

Molecular Properties

Compound Name3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane
PubChem CID126513432
Molecular FormulaC18H26S
Molecular Weight274.47 g/mol
Exact Mass274.18
IUPAC Name3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane
SMILESC(#CSC#CCC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C18H26S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h17-18H,1-6,9-14H2
InChIKeyIEBWMGOIPCMESR-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexylbut-2-ynylcyclohexane
CID 91270502
6-Cyclohexylhexa-2,4-diynylcyclohexane
CID 122222018

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane?
The IUPAC name of 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane (CID 126513432) is 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane.
What is the SMILES notation for 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane?
The canonical SMILES for 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane is C(#CSC#CCC1CCCCC1)CC1CCCCC1.
What is the InChIKey of 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane?
The InChIKey is IEBWMGOIPCMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h17-18H,1-6,9-14H2.
What are the key properties of 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane?
3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane has a molecular weight of 274.47 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylprop-1-ynylsulfanyl)prop-2-ynylcyclohexane is sourced from PubChem (CID 126513432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).