(5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane

C17H34OS2 — CID 146208435

IUPAC(5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane
SMILESC=C(CCSCS(C)(C)C)CC(C)(C)CCOC(=C)C
InChIInChI=1S/C17H34OS2/c1-15(2)18-11-10-17(4,5)13-16(3)9-12-19-14-20(6,7)8/h1,3,9-14H2,2,4-8H3
InChIKeyHETPHEYRFRYEOK-UHFFFAOYSA-N
MW318.59 g/mol
LogP5.67
Rot. Bonds11

About (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane

(5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane (PubChem CID 146208435) has the molecular formula C17H34OS2 and a molecular weight of 318.59 g/mol. Its IUPAC name is (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name(5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane
PubChem CID146208435
Molecular FormulaC17H34OS2
Molecular Weight318.59 g/mol
Exact Mass318.21
IUPAC Name(5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane
SMILESC=C(CCSCS(C)(C)C)CC(C)(C)CCOC(=C)C
InChIInChI=1S/C17H34OS2/c1-15(2)18-11-10-17(4,5)13-16(3)9-12-19-14-20(6,7)8/h1,3,9-14H2,2,4-8H3
InChIKeyHETPHEYRFRYEOK-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane?
The IUPAC name of (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane (CID 146208435) is (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane?
The canonical SMILES for (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane is C=C(CCSCS(C)(C)C)CC(C)(C)CCOC(=C)C.
What is the InChIKey of (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane?
The InChIKey is HETPHEYRFRYEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS2/c1-15(2)18-11-10-17(4,5)13-16(3)9-12-19-14-20(6,7)8/h1,3,9-14H2,2,4-8H3.
What are the key properties of (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane?
(5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane has a molecular weight of 318.59 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-methylidene-7-prop-1-en-2-yloxyheptyl)sulfanylmethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 146208435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).