(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol

C12H20OS2 — CID 11053908

IUPAC(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol
SMILESC=CC[C@@H](O)CCC(C)=C1SCCCS1
InChIInChI=1S/C12H20OS2/c1-3-5-11(13)7-6-10(2)12-14-8-4-9-15-12/h3,11,13H,1,4-9H2,2H3/t11-/m1/s1
InChIKeyMNQRRZIGDUVVJW-LLVKDONJSA-N
MW244.42 g/mol
LogP3.81
Rot. Bonds5

About (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol

(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol (PubChem CID 11053908) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol.

Molecular Properties

Compound Name(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol
PubChem CID11053908
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Name(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol
SMILESC=CC[C@@H](O)CCC(C)=C1SCCCS1
InChIInChI=1S/C12H20OS2/c1-3-5-11(13)7-6-10(2)12-14-8-4-9-15-12/h3,11,13H,1,4-9H2,2H3/t11-/m1/s1
InChIKeyMNQRRZIGDUVVJW-LLVKDONJSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.81
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

(2S)-1-(2-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
CID 10490690
(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
CID 10422053
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(E)-1-propan-2-ylsulfanyloct-1-en-4-ol
CID 134906210
3-Propan-2-ylsulfanyloct-1-en-4-ol
CID 134978989
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
5-(2-But-3-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 10901377
5-(2-Pent-4-enyl-1,3-dithian-2-yl)pentan-2-ol
CID 11737426
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
5-ethenyl-2-methyl-6-methylsulfanyl-3,4-dihydro-2H-thiopyran-4-ol
CID 143227009
(2R,3S)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
CID 10263973

Frequently Asked Questions

What is the IUPAC name of (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol?
The IUPAC name of (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol (CID 11053908) is (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol.
What is the SMILES notation for (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol?
The canonical SMILES for (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol is C=CC[C@@H](O)CCC(C)=C1SCCCS1.
What is the InChIKey of (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol?
The InChIKey is MNQRRZIGDUVVJW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20OS2/c1-3-5-11(13)7-6-10(2)12-14-8-4-9-15-12/h3,11,13H,1,4-9H2,2H3/t11-/m1/s1.
What are the key properties of (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol?
(4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol has a molecular weight of 244.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(1,3-dithian-2-ylidene)oct-1-en-4-ol is sourced from PubChem (CID 11053908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).