7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione

C41H68S4 — CID 57180361

IUPAC7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione
SMILESC=C(CCCCCC)CC(=S)C(C(=S)CC(=C)CCCCCC)(C(=S)CC(=C)CCCCCC)C(=S)CC(=C)CCCCCC
InChIInChI=1S/C41H68S4/c1-9-13-17-21-25-33(5)29-37(42)41(38(43)30-34(6)26-22-18-14-10-2,39(44)31-35(7)27-23-19-15-11-3)40(45)32-36(8)28-24-20-16-12-4/h5-32H2,1-4H3
InChIKeyLKFRKVQTAIXTEH-UHFFFAOYSA-N
MW689.26 g/mol
LogP15.12
Rot. Bonds32

About 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione

7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione (PubChem CID 57180361) has the molecular formula C41H68S4 and a molecular weight of 689.26 g/mol. Its IUPAC name is 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione.

Molecular Properties

Compound Name7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione
PubChem CID57180361
Molecular FormulaC41H68S4
Molecular Weight689.26 g/mol
Exact Mass688.42
IUPAC Name7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione
SMILESC=C(CCCCCC)CC(=S)C(C(=S)CC(=C)CCCCCC)(C(=S)CC(=C)CCCCCC)C(=S)CC(=C)CCCCCC
InChIInChI=1S/C41H68S4/c1-9-13-17-21-25-33(5)29-37(42)41(38(43)30-34(6)26-22-18-14-10-2,39(44)31-35(7)27-23-19-15-11-3)40(45)32-36(8)28-24-20-16-12-4/h5-32H2,1-4H3
InChIKeyLKFRKVQTAIXTEH-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione?
The IUPAC name of 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione (CID 57180361) is 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione.
What is the SMILES notation for 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione?
The canonical SMILES for 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione is C=C(CCCCCC)CC(=S)C(C(=S)CC(=C)CCCCCC)(C(=S)CC(=C)CCCCCC)C(=S)CC(=C)CCCCCC.
What is the InChIKey of 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione?
The InChIKey is LKFRKVQTAIXTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68S4/c1-9-13-17-21-25-33(5)29-37(42)41(38(43)30-34(6)26-22-18-14-10-2,39(44)31-35(7)27-23-19-15-11-3)40(45)32-36(8)28-24-20-16-12-4/h5-32H2,1-4H3.
What are the key properties of 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione?
7,13-dimethylidene-10,10-bis(3-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 7,13-dimethylidene-10,10-bis(3-methylidenenonanethioyl)nonadecane-9,11-dithione is sourced from PubChem (CID 57180361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).