4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde

C18H34S — CID 170133526

IUPAC4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde
SMILESCCCCC(C)C(CCC)CC1CCC(C=S)CC1
InChIInChI=1S/C18H34S/c1-4-6-8-15(3)18(7-5-2)13-16-9-11-17(14-19)12-10-16/h14-18H,4-13H2,1-3H3
InChIKeyAOJDPPVNZJNGEG-UHFFFAOYSA-N
MW282.54 g/mol
LogP6.43
Rot. Bonds9

About 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde

4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde (PubChem CID 170133526) has the molecular formula C18H34S and a molecular weight of 282.54 g/mol. Its IUPAC name is 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde.

Molecular Properties

Compound Name4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde
PubChem CID170133526
Molecular FormulaC18H34S
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde
SMILESCCCCC(C)C(CCC)CC1CCC(C=S)CC1
InChIInChI=1S/C18H34S/c1-4-6-8-15(3)18(7-5-2)13-16-9-11-17(14-19)12-10-16/h14-18H,4-13H2,1-3H3
InChIKeyAOJDPPVNZJNGEG-UHFFFAOYSA-N
XLogP6.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.54
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde?
The IUPAC name of 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde (CID 170133526) is 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde.
What is the SMILES notation for 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde?
The canonical SMILES for 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde is CCCCC(C)C(CCC)CC1CCC(C=S)CC1.
What is the InChIKey of 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde?
The InChIKey is AOJDPPVNZJNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34S/c1-4-6-8-15(3)18(7-5-2)13-16-9-11-17(14-19)12-10-16/h14-18H,4-13H2,1-3H3.
What are the key properties of 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde?
4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde has a molecular weight of 282.54 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-propylheptyl)cyclohexane-1-carbothialdehyde is sourced from PubChem (CID 170133526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).