4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione

C20H36S — CID 135226162

IUPAC4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione
SMILESC=C1C(C(CCC)C(=S)C(C)(C)C)C1(CCC)C(C)(C)C
InChIInChI=1S/C20H36S/c1-10-12-15(17(21)18(4,5)6)16-14(3)20(16,13-11-2)19(7,8)9/h15-16H,3,10-13H2,1-2,4-9H3
InChIKeyPBLNYPBSKKXCSH-UHFFFAOYSA-N
MW308.57 g/mol
LogP6.84
Rot. Bonds6

About 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione

4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione (PubChem CID 135226162) has the molecular formula C20H36S and a molecular weight of 308.57 g/mol. Its IUPAC name is 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione.

Molecular Properties

Compound Name4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione
PubChem CID135226162
Molecular FormulaC20H36S
Molecular Weight308.57 g/mol
Exact Mass308.25
IUPAC Name4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione
SMILESC=C1C(C(CCC)C(=S)C(C)(C)C)C1(CCC)C(C)(C)C
InChIInChI=1S/C20H36S/c1-10-12-15(17(21)18(4,5)6)16-14(3)20(16,13-11-2)19(7,8)9/h15-16H,3,10-13H2,1-2,4-9H3
InChIKeyPBLNYPBSKKXCSH-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione?
The IUPAC name of 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione (CID 135226162) is 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione.
What is the SMILES notation for 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione?
The canonical SMILES for 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione is C=C1C(C(CCC)C(=S)C(C)(C)C)C1(CCC)C(C)(C)C.
What is the InChIKey of 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione?
The InChIKey is PBLNYPBSKKXCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S/c1-10-12-15(17(21)18(4,5)6)16-14(3)20(16,13-11-2)19(7,8)9/h15-16H,3,10-13H2,1-2,4-9H3.
What are the key properties of 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione?
4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione has a molecular weight of 308.57 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-3-methylidene-2-propylcyclopropyl)-2,2-dimethylheptane-3-thione is sourced from PubChem (CID 135226162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).