8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione

C41H68S4 — CID 19038964

IUPAC8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione
SMILESC=C(CCCCCCC)C(=S)C(C(=S)C(=C)CCCCCCC)(C(=S)C(=C)CCCCCCC)C(=S)C(=C)CCCCCCC
InChIInChI=1S/C41H68S4/c1-9-13-17-21-25-29-33(5)37(42)41(38(43)34(6)30-26-22-18-14-10-2,39(44)35(7)31-27-23-19-15-11-3)40(45)36(8)32-28-24-20-16-12-4/h5-32H2,1-4H3
InChIKeyPDMPGUKDYYPNLM-UHFFFAOYSA-N
MW689.26 g/mol
LogP15.12
Rot. Bonds32

About 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione

8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione (PubChem CID 19038964) has the molecular formula C41H68S4 and a molecular weight of 689.26 g/mol. Its IUPAC name is 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione.

Molecular Properties

Compound Name8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione
PubChem CID19038964
Molecular FormulaC41H68S4
Molecular Weight689.26 g/mol
Exact Mass688.42
IUPAC Name8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione
SMILESC=C(CCCCCCC)C(=S)C(C(=S)C(=C)CCCCCCC)(C(=S)C(=C)CCCCCCC)C(=S)C(=C)CCCCCCC
InChIInChI=1S/C41H68S4/c1-9-13-17-21-25-29-33(5)37(42)41(38(43)34(6)30-26-22-18-14-10-2,39(44)35(7)31-27-23-19-15-11-3)40(45)36(8)32-28-24-20-16-12-4/h5-32H2,1-4H3
InChIKeyPDMPGUKDYYPNLM-UHFFFAOYSA-N
XLogP15.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione 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 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione?
The IUPAC name of 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione (CID 19038964) is 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione.
What is the SMILES notation for 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione?
The canonical SMILES for 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione is C=C(CCCCCCC)C(=S)C(C(=S)C(=C)CCCCCCC)(C(=S)C(=C)CCCCCCC)C(=S)C(=C)CCCCCCC.
What is the InChIKey of 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione?
The InChIKey is PDMPGUKDYYPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68S4/c1-9-13-17-21-25-29-33(5)37(42)41(38(43)34(6)30-26-22-18-14-10-2,39(44)35(7)31-27-23-19-15-11-3)40(45)36(8)32-28-24-20-16-12-4/h5-32H2,1-4H3.
What are the key properties of 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione?
8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione has a molecular weight of 689.26 g/mol, XLogP of 15.12, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-dimethylidene-10,10-bis(2-methylidenenonanethioyl)nonadecane-9,11-dithione is sourced from PubChem (CID 19038964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).