deca-2,5-diene-1-thiol

C10H18S — CID 54220683

IUPACdeca-2,5-diene-1-thiol
SMILESCCCCC=CCC=CCS
InChIInChI=1S/C10H18S/c1-2-3-4-5-6-7-8-9-10-11/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyQCJKRELTZDGHPT-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.61
Rot. Bonds6

About deca-2,5-diene-1-thiol

deca-2,5-diene-1-thiol (PubChem CID 54220683) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is deca-2,5-diene-1-thiol.

Molecular Properties

Compound Namedeca-2,5-diene-1-thiol
PubChem CID54220683
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Namedeca-2,5-diene-1-thiol
SMILESCCCCC=CCC=CCS
InChIInChI=1S/C10H18S/c1-2-3-4-5-6-7-8-9-10-11/h5-6,8-9,11H,2-4,7,10H2,1H3
InChIKeyQCJKRELTZDGHPT-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methane;(5Z,8Z,11Z,14Z)-nonadeca-5,8,11,14-tetraene
CID 159218033
(5E,8E)-tetradeca-5,8-diene
CID 13430684
heptadeca-5,8,11-triene
CID 54101473
(2E,5E)-deca-2,5-diene
CID 6429648
heptadeca-3,6,12-triene
CID 54220025
heptadeca-8,11-diene-1-thiol
CID 76749812
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
dec-5-ene;trihydrobromide
CID 175802238
trideca-3,5,8-triene
CID 154411213
pentadeca-1,7,10-triene
CID 174048702

Frequently Asked Questions

What is the IUPAC name of deca-2,5-diene-1-thiol?
The IUPAC name of deca-2,5-diene-1-thiol (CID 54220683) is deca-2,5-diene-1-thiol.
What is the SMILES notation for deca-2,5-diene-1-thiol?
The canonical SMILES for deca-2,5-diene-1-thiol is CCCCC=CCC=CCS.
What is the InChIKey of deca-2,5-diene-1-thiol?
The InChIKey is QCJKRELTZDGHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-2-3-4-5-6-7-8-9-10-11/h5-6,8-9,11H,2-4,7,10H2,1H3.
What are the key properties of deca-2,5-diene-1-thiol?
deca-2,5-diene-1-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deca-2,5-diene-1-thiol is sourced from PubChem (CID 54220683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).