(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol

C11H20OS2 — CID 11031762

IUPAC(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol
SMILESC[C@@H](O)/C=C/CCCC1SCCCS1
InChIInChI=1S/C11H20OS2/c1-10(12)6-3-2-4-7-11-13-8-5-9-14-11/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+/t10-/m1/s1
InChIKeyFDTZBDBRXFZZNS-QLCVYAKKSA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds5

About (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol

(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol (PubChem CID 11031762) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol.

Molecular Properties

Compound Name(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol
PubChem CID11031762
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol
SMILESC[C@@H](O)/C=C/CCCC1SCCCS1
InChIInChI=1S/C11H20OS2/c1-10(12)6-3-2-4-7-11-13-8-5-9-14-11/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+/t10-/m1/s1
InChIKeyFDTZBDBRXFZZNS-QLCVYAKKSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(1,3-dithian-2-yl)but-2-en-1-ol
CID 12595238
(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
4-(1,3-Dithian-2-yl)but-2-en-1-ol
CID 75032944
(Z)-5-(1,3-dithian-2-yl)pent-2-en-1-ol
CID 102129766
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
2-Methyl-4,4-bis(prop-2-enylsulfanylmethyl)cyclohexa-2,5-dien-1-ol
CID 69728176
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
(2E,6E,10E)-3,7,11-trimethyl-12-[2-[(1E,5E)-2,6,10-trimethylundeca-1,5,9-trienyl]-1,3-dithian-2-yl]dodeca-2,6,10-trien-1-ol
CID 118040264

Frequently Asked Questions

What is the IUPAC name of (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol?
The IUPAC name of (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol (CID 11031762) is (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol.
What is the SMILES notation for (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol?
The canonical SMILES for (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol is C[C@@H](O)/C=C/CCCC1SCCCS1.
What is the InChIKey of (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol?
The InChIKey is FDTZBDBRXFZZNS-QLCVYAKKSA-N. The full InChI is InChI=1S/C11H20OS2/c1-10(12)6-3-2-4-7-11-13-8-5-9-14-11/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+/t10-/m1/s1.
What are the key properties of (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol?
(E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol has a molecular weight of 232.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-7-(1,3-dithian-2-yl)hept-3-en-2-ol is sourced from PubChem (CID 11031762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).