propan-2-yl dec-2-enedithioate

C13H24S2 — CID 54446660

IUPACpropan-2-yl dec-2-enedithioate
SMILESCCCCCCCC=CC(=S)SC(C)C
InChIInChI=1S/C13H24S2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h10-12H,4-9H2,1-3H3
InChIKeyWRZMGRMLQRLFNL-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.37
Rot. Bonds8

About propan-2-yl dec-2-enedithioate

propan-2-yl dec-2-enedithioate (PubChem CID 54446660) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is propan-2-yl dec-2-enedithioate.

Molecular Properties

Compound Namepropan-2-yl dec-2-enedithioate
PubChem CID54446660
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Namepropan-2-yl dec-2-enedithioate
SMILESCCCCCCCC=CC(=S)SC(C)C
InChIInChI=1S/C13H24S2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h10-12H,4-9H2,1-3H3
InChIKeyWRZMGRMLQRLFNL-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yldec-2-enethioamide
CID 54534771
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of propan-2-yl dec-2-enedithioate?
The IUPAC name of propan-2-yl dec-2-enedithioate (CID 54446660) is propan-2-yl dec-2-enedithioate.
What is the SMILES notation for propan-2-yl dec-2-enedithioate?
The canonical SMILES for propan-2-yl dec-2-enedithioate is CCCCCCCC=CC(=S)SC(C)C.
What is the InChIKey of propan-2-yl dec-2-enedithioate?
The InChIKey is WRZMGRMLQRLFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of propan-2-yl dec-2-enedithioate?
propan-2-yl dec-2-enedithioate has a molecular weight of 244.47 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl dec-2-enedithioate is sourced from PubChem (CID 54446660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).