octadecane-9,10-dithione

C18H34S2 — CID 118647989

IUPACoctadecane-9,10-dithione
SMILESCCCCCCCCC(=S)C(=S)CCCCCCCC
InChIInChI=1S/C18H34S2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyDUPMXQYNWOOOLV-UHFFFAOYSA-N
MW314.60 g/mol
LogP7.23
Rot. Bonds15

About octadecane-9,10-dithione

octadecane-9,10-dithione (PubChem CID 118647989) has the molecular formula C18H34S2 and a molecular weight of 314.60 g/mol. Its IUPAC name is octadecane-9,10-dithione.

Molecular Properties

Compound Nameoctadecane-9,10-dithione
PubChem CID118647989
Molecular FormulaC18H34S2
Molecular Weight314.60 g/mol
Exact Mass314.21
IUPAC Nameoctadecane-9,10-dithione
SMILESCCCCCCCCC(=S)C(=S)CCCCCCCC
InChIInChI=1S/C18H34S2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyDUPMXQYNWOOOLV-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.60
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze octadecane-9,10-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecane-7-thione
CID 13433382
tricosane-12-thione
CID 175705265
nonanethioyl chloride
CID 54550885
heptadecane;hypofluorous acid
CID 158426244
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
(Z)-9,10-difluorooctadec-9-ene
CID 101427942
octadecanoic acid;thiourea
CID 159716249
calcium bis(pentadecanethioate)
CID 141134589
9,10-dioctyloctadec-9-ene
CID 10814462
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999

Frequently Asked Questions

What is the IUPAC name of octadecane-9,10-dithione?
The IUPAC name of octadecane-9,10-dithione (CID 118647989) is octadecane-9,10-dithione.
What is the SMILES notation for octadecane-9,10-dithione?
The canonical SMILES for octadecane-9,10-dithione is CCCCCCCCC(=S)C(=S)CCCCCCCC.
What is the InChIKey of octadecane-9,10-dithione?
The InChIKey is DUPMXQYNWOOOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34S2/c1-3-5-7-9-11-13-15-17(19)18(20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of octadecane-9,10-dithione?
octadecane-9,10-dithione has a molecular weight of 314.60 g/mol, XLogP of 7.23, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecane-9,10-dithione is sourced from PubChem (CID 118647989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).