chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane

C17H29ClS — CID 134927814

IUPACchloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane
SMILESC=CC(C)(/C=C/C1=C(C)CCCC1(C)C)S(C)(C)Cl
InChIInChI=1S/C17H29ClS/c1-8-17(5,19(6,7)18)13-11-15-14(2)10-9-12-16(15,3)4/h8,11,13H,1,9-10,12H2,2-7H3/b13-11+
InChIKeyWCPOQWFITHHWRU-ACCUITESSA-N
MW300.94 g/mol
LogP6.23
Rot. Bonds4

About chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane

chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane (PubChem CID 134927814) has the molecular formula C17H29ClS and a molecular weight of 300.94 g/mol. Its IUPAC name is chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane.

Molecular Properties

Compound Namechloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane
PubChem CID134927814
Molecular FormulaC17H29ClS
Molecular Weight300.94 g/mol
Exact Mass300.17
IUPAC Namechloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane
SMILESC=CC(C)(/C=C/C1=C(C)CCCC1(C)C)S(C)(C)Cl
InChIInChI=1S/C17H29ClS/c1-8-17(5,19(6,7)18)13-11-15-14(2)10-9-12-16(15,3)4/h8,11,13H,1,9-10,12H2,2-7H3/b13-11+
InChIKeyWCPOQWFITHHWRU-ACCUITESSA-N
XLogP6.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.94
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane?
The IUPAC name of chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane (CID 134927814) is chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane.
What is the SMILES notation for chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane?
The canonical SMILES for chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane is C=CC(C)(/C=C/C1=C(C)CCCC1(C)C)S(C)(C)Cl.
What is the InChIKey of chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane?
The InChIKey is WCPOQWFITHHWRU-ACCUITESSA-N. The full InChI is InChI=1S/C17H29ClS/c1-8-17(5,19(6,7)18)13-11-15-14(2)10-9-12-16(15,3)4/h8,11,13H,1,9-10,12H2,2-7H3/b13-11+.
What are the key properties of chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane?
chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane has a molecular weight of 300.94 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-dimethyl-[(1E)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-yl]-λ4-sulfane is sourced from PubChem (CID 134927814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).