(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine

C16H22S — CID 144530952

IUPAC(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine
SMILESC/C=C\C1=C(/C=C/C)SC/C=C(C)\C=C/C1C
InChIInChI=1S/C16H22S/c1-5-7-15-14(4)10-9-13(3)11-12-17-16(15)8-6-2/h5-11,14H,12H2,1-4H3/b7-5-,8-6+,10-9-,13-11-,16-15-
InChIKeyZETGAUXREDTTAQ-ROHXKAAXSA-N
MW246.42 g/mol
LogP5.28
Rot. Bonds2

About (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine

(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine (PubChem CID 144530952) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine.

Molecular Properties

Compound Name(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine
PubChem CID144530952
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine
SMILESC/C=C\C1=C(/C=C/C)SC/C=C(C)\C=C/C1C
InChIInChI=1S/C16H22S/c1-5-7-15-14(4)10-9-13(3)11-12-17-16(15)8-6-2/h5-11,14H,12H2,1-4H3/b7-5-,8-6+,10-9-,13-11-,16-15-
InChIKeyZETGAUXREDTTAQ-ROHXKAAXSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine?
The IUPAC name of (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine (CID 144530952) is (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine.
What is the SMILES notation for (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine?
The canonical SMILES for (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine is C/C=C\C1=C(/C=C/C)SC/C=C(C)\C=C/C1C.
What is the InChIKey of (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine?
The InChIKey is ZETGAUXREDTTAQ-ROHXKAAXSA-N. The full InChI is InChI=1S/C16H22S/c1-5-7-15-14(4)10-9-13(3)11-12-17-16(15)8-6-2/h5-11,14H,12H2,1-4H3/b7-5-,8-6+,10-9-,13-11-,16-15-.
What are the key properties of (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine?
(3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine has a molecular weight of 246.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,8Z)-4,7-dimethyl-8-[(Z)-prop-1-enyl]-9-[(E)-prop-1-enyl]-2,7-dihydrothionine is sourced from PubChem (CID 144530952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).