(4Z,6Z,8Z)-3,3-dimethyl-2H-thionine

C10H14S — CID 139243581

IUPAC(4Z,6Z,8Z)-3,3-dimethyl-2H-thionine
SMILESCC1(C)/C=C\C=C/C=C\SC1
InChIInChI=1S/C10H14S/c1-10(2)7-5-3-4-6-8-11-9-10/h3-8H,9H2,1-2H3/b4-3-,7-5-,8-6-
InChIKeyASOXHDRNLHOVHI-RWPVZYMPSA-N
MW166.29 g/mol
LogP3.39
Rot. Bonds

About (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine

(4Z,6Z,8Z)-3,3-dimethyl-2H-thionine (PubChem CID 139243581) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine.

Molecular Properties

Compound Name(4Z,6Z,8Z)-3,3-dimethyl-2H-thionine
PubChem CID139243581
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name(4Z,6Z,8Z)-3,3-dimethyl-2H-thionine
SMILESCC1(C)/C=C\C=C/C=C\SC1
InChIInChI=1S/C10H14S/c1-10(2)7-5-3-4-6-8-11-9-10/h3-8H,9H2,1-2H3/b4-3-,7-5-,8-6-
InChIKeyASOXHDRNLHOVHI-RWPVZYMPSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine?
The IUPAC name of (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine (CID 139243581) is (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine.
What is the SMILES notation for (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine?
The canonical SMILES for (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine is CC1(C)/C=C\C=C/C=C\SC1.
What is the InChIKey of (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine?
The InChIKey is ASOXHDRNLHOVHI-RWPVZYMPSA-N. The full InChI is InChI=1S/C10H14S/c1-10(2)7-5-3-4-6-8-11-9-10/h3-8H,9H2,1-2H3/b4-3-,7-5-,8-6-.
What are the key properties of (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine?
(4Z,6Z,8Z)-3,3-dimethyl-2H-thionine has a molecular weight of 166.29 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z,8Z)-3,3-dimethyl-2H-thionine is sourced from PubChem (CID 139243581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).