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'}

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Related Compounds

2-Methyl-5-methylsulfanyl-5-propan-2-ylsulfanyl-4-prop-1-en-2-ylocta-1,7-diene
CID 13610908
2-Butyl-6,6-diethyl-6,7-dihydro-5H-1,4-dithiepine
CID 15273567
2-(2,2-Dimethylhex-5-enyl)-2-methyl-1,3-dithiane
CID 12077018
2,5,5-Trimethyl-4,4-bis(methylsulfanyl)-1,6-heptadiene
CID 24977150
4-Ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
CID 134986735
5-(2,2,3-Trimethylbut-3-enyl)-2,3-dihydro-1,4-dithiine
CID 135045702
7,7-Dimethyl-9-methylidene-1,4-dithiaspiro[4.5]decane
CID 14939275
2-Butyl-3-deuterio-6,6-diethyl-5,7-dihydro-1,4-dithiepine
CID 15273568
3-(3,3-Dimethylbutan-2-ylsulfanyl)-2,4,4-trimethylpent-1-ene
CID 57660034
3-Butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
CID 89226706
1-[2-(Tert-butylsulfanylmethyl)prop-2-enyl]-1-methylcyclopentane
CID 89228341
2-(Tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
CID 89228342

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).