2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene

C14H28S2 — CID 134930251

IUPAC2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene
SMILESC=C(C)C(C)(C)C(CCC)(SC)SCCC
InChIInChI=1S/C14H28S2/c1-8-10-14(15-7,16-11-9-2)13(5,6)12(3)4/h3,8-11H2,1-2,4-7H3
InChIKeyYWIPOZZGKMDTOF-UHFFFAOYSA-N
MW260.51 g/mol
LogP5.59
Rot. Bonds8

About 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene

2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene (PubChem CID 134930251) has the molecular formula C14H28S2 and a molecular weight of 260.51 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene.

Molecular Properties

Compound Name2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene
PubChem CID134930251
Molecular FormulaC14H28S2
Molecular Weight260.51 g/mol
Exact Mass260.16
IUPAC Name2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene
SMILESC=C(C)C(C)(C)C(CCC)(SC)SCCC
InChIInChI=1S/C14H28S2/c1-8-10-14(15-7,16-11-9-2)13(5,6)12(3)4/h3,8-11H2,1-2,4-7H3
InChIKeyYWIPOZZGKMDTOF-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene?
The IUPAC name of 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene (CID 134930251) is 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene.
What is the SMILES notation for 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene?
The canonical SMILES for 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene is C=C(C)C(C)(C)C(CCC)(SC)SCCC.
What is the InChIKey of 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene?
The InChIKey is YWIPOZZGKMDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S2/c1-8-10-14(15-7,16-11-9-2)13(5,6)12(3)4/h3,8-11H2,1-2,4-7H3.
What are the key properties of 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene?
2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene has a molecular weight of 260.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene is sourced from PubChem (CID 134930251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).