(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol

C11H20OS2 — CID 135044471

IUPAC(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
SMILESCCC(O)/C=C/CCC1SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-10(12)6-3-4-7-11-13-8-5-9-14-11/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+
InChIKeyXINUMRGDJMOZID-ZZXKWVIFSA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds5

About (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol

(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol (PubChem CID 135044471) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol.

Molecular Properties

Compound Name(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
PubChem CID135044471
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
SMILESCCC(O)/C=C/CCC1SCCCS1
InChIInChI=1S/C11H20OS2/c1-2-10(12)6-3-4-7-11-13-8-5-9-14-11/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+
InChIKeyXINUMRGDJMOZID-ZZXKWVIFSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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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
(1E,5E)-1-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263786
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,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
2-Propan-2-ylsulfanylhex-4-en-3-ol
CID 154521593

Frequently Asked Questions

What is the IUPAC name of (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol?
The IUPAC name of (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol (CID 135044471) is (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol.
What is the SMILES notation for (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol?
The canonical SMILES for (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol is CCC(O)/C=C/CCC1SCCCS1.
What is the InChIKey of (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol?
The InChIKey is XINUMRGDJMOZID-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H20OS2/c1-2-10(12)6-3-4-7-11-13-8-5-9-14-11/h3,6,10-12H,2,4-5,7-9H2,1H3/b6-3+.
What are the key properties of (E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol?
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-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)-7-(1,3-dithian-2-yl)hept-4-en-3-ol is sourced from PubChem (CID 135044471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).