3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol

C11H22S2 — CID 123786369

IUPAC3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol
SMILESCCSC(CC(C)CC)=C(C)CS
InChIInChI=1S/C11H22S2/c1-5-9(3)7-11(13-6-2)10(4)8-12/h9,12H,5-8H2,1-4H3
InChIKeyHZRLWJKHHWYJGO-UHFFFAOYSA-N
MW218.43 g/mol
LogP4.38
Rot. Bonds6

About 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol

3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol (PubChem CID 123786369) has the molecular formula C11H22S2 and a molecular weight of 218.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol.

Molecular Properties

Compound Name3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol
PubChem CID123786369
Molecular FormulaC11H22S2
Molecular Weight218.43 g/mol
Exact Mass218.12
IUPAC Name3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol
SMILESCCSC(CC(C)CC)=C(C)CS
InChIInChI=1S/C11H22S2/c1-5-9(3)7-11(13-6-2)10(4)8-12/h9,12H,5-8H2,1-4H3
InChIKeyHZRLWJKHHWYJGO-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-Tetramethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 134919707
3,4,5-Trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 134988752
2,3,4-Trimethyl-6-methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 134988798
5,6-Bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
CID 13203361
2-Ethyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
CID 20549605
2-Methyl-5,6-bis(2-methylpropyl)-2,3-dihydro-1,4-dithiine
CID 20549616
(3S)-2,3,4,5-tetramethyl-2,3-dihydrothiophene
CID 58531331
2,3,4,5,6-pentamethyl-3,4-dihydro-2H-thiopyran
CID 59945016
3,4,5-Triethyl-2,3-dihydrothiophene
CID 68197764
2,3,4,5-Tetramethyl-2,3-dihydrothiophene
CID 76814809
5-methyl-6-propan-2-yl-3,4-dihydro-2H-thiopyran
CID 89041220
(E)-3-methyl-4-(methylsulfanylmethyl)hept-4-ene-1-thiol
CID 89297252

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol?
The IUPAC name of 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol (CID 123786369) is 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol.
What is the SMILES notation for 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol?
The canonical SMILES for 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol is CCSC(CC(C)CC)=C(C)CS.
What is the InChIKey of 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol?
The InChIKey is HZRLWJKHHWYJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S2/c1-5-9(3)7-11(13-6-2)10(4)8-12/h9,12H,5-8H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol?
3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol has a molecular weight of 218.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol is sourced from PubChem (CID 123786369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).