methyl undec-10-enedithioate

C12H22S2 — CID 134988678

IUPACmethyl undec-10-enedithioate
SMILESC=CCCCCCCCCC(=S)SC
InChIInChI=1S/C12H22S2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
InChIKeyRFKVTHBQWPLXOW-UHFFFAOYSA-N
MW230.44 g/mol
LogP4.98
Rot. Bonds9

About methyl undec-10-enedithioate

methyl undec-10-enedithioate (PubChem CID 134988678) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is methyl undec-10-enedithioate.

Molecular Properties

Compound Namemethyl undec-10-enedithioate
PubChem CID134988678
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Namemethyl undec-10-enedithioate
SMILESC=CCCCCCCCCC(=S)SC
InChIInChI=1S/C12H22S2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
InChIKeyRFKVTHBQWPLXOW-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

9-methylideneicosa-1,19-diene
CID 173334659
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
tritriacont-32-enoic acid
CID 54063641
nonadec-18-enoic acid
CID 543857
octadec-17-enoic acid
CID 5312444
8-methylidenedodec-1-ene
CID 169088157
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
11-methyltrideca-1,11-diene
CID 139774754
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
(3Z)-hexadeca-3,15-dien-4-ol
CID 154698399
3-oxoundec-10-enoic acid
CID 126707830

Frequently Asked Questions

What is the IUPAC name of methyl undec-10-enedithioate?
The IUPAC name of methyl undec-10-enedithioate (CID 134988678) is methyl undec-10-enedithioate.
What is the SMILES notation for methyl undec-10-enedithioate?
The canonical SMILES for methyl undec-10-enedithioate is C=CCCCCCCCCC(=S)SC.
What is the InChIKey of methyl undec-10-enedithioate?
The InChIKey is RFKVTHBQWPLXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3.
What are the key properties of methyl undec-10-enedithioate?
methyl undec-10-enedithioate has a molecular weight of 230.44 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl undec-10-enedithioate is sourced from PubChem (CID 134988678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).