propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate

C13H24OS2 — CID 5367804

IUPACpropan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(O)C(C)(C)C
InChIInChI=1S/C13H24OS2/c1-10(2)16-12(15)9-7-6-8-11(14)13(3,4)5/h6-7,10-11,14H,8-9H2,1-5H3/b7-6+
InChIKeyXVVIPCVMBFNBPX-VOTSOKGWSA-N
MW260.47 g/mol
LogP4.20
Rot. Bonds5

About propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate

propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate (PubChem CID 5367804) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate
PubChem CID5367804
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Namepropan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(O)C(C)(C)C
InChIInChI=1S/C13H24OS2/c1-10(2)16-12(15)9-7-6-8-11(14)13(3,4)5/h6-7,10-11,14H,8-9H2,1-5H3/b7-6+
InChIKeyXVVIPCVMBFNBPX-VOTSOKGWSA-N
XLogP4.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 54.20
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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Related Compounds

6-Hydroxyl-7,7-dimethyl-oct-3-enedithioic acid
CID 129853260
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
(7Z)-4,4,6,8-tetramethyl-2,3,5,6-tetrahydrothiocin-5-ol
CID 134355384
2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol
CID 14433338
(Z,2R)-1,1-bis(ethylsulfanyl)dec-4-en-2-ol
CID 15162955

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate?
The IUPAC name of propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate (CID 5367804) is propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate.
What is the SMILES notation for propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate?
The canonical SMILES for propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate is CC(C)SC(=S)C/C=C/CC(O)C(C)(C)C.
What is the InChIKey of propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate?
The InChIKey is XVVIPCVMBFNBPX-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H24OS2/c1-10(2)16-12(15)9-7-6-8-11(14)13(3,4)5/h6-7,10-11,14H,8-9H2,1-5H3/b7-6+.
What are the key properties of propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate?
propan-2-yl (E)-6-hydroxy-7,7-dimethyloct-3-enedithioate has a molecular weight of 260.47 g/mol, XLogP of 4.20, 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)-6-hydroxy-7,7-dimethyloct-3-enedithioate is sourced from PubChem (CID 5367804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).