propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate

C14H24OS2 — CID 5376609

IUPACpropan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC1(O)CCCCC1
InChIInChI=1S/C14H24OS2/c1-12(2)17-13(16)8-4-7-11-14(15)9-5-3-6-10-14/h4,7,12,15H,3,5-6,8-11H2,1-2H3/b7-4+
InChIKeyJZEMHJSDZQGCNW-QPJJXVBHSA-N
MW272.48 g/mol
LogP4.49
Rot. Bonds5

About propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate

propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate (PubChem CID 5376609) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate.

Molecular Properties

Compound Namepropan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate
PubChem CID5376609
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Namepropan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC1(O)CCCCC1
InChIInChI=1S/C14H24OS2/c1-12(2)17-13(16)8-4-7-11-14(15)9-5-3-6-10-14/h4,7,12,15H,3,5-6,8-11H2,1-2H3/b7-4+
InChIKeyJZEMHJSDZQGCNW-QPJJXVBHSA-N
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate?
The IUPAC name of propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate (CID 5376609) is propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate.
What is the SMILES notation for propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate?
The canonical SMILES for propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate is CC(C)SC(=S)C/C=C/CC1(O)CCCCC1.
What is the InChIKey of propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate?
The InChIKey is JZEMHJSDZQGCNW-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H24OS2/c1-12(2)17-13(16)8-4-7-11-14(15)9-5-3-6-10-14/h4,7,12,15H,3,5-6,8-11H2,1-2H3/b7-4+.
What are the key properties of propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate?
propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate has a molecular weight of 272.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-5-(1-hydroxycyclohexyl)pent-3-enedithioate is sourced from PubChem (CID 5376609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).