(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol

C9H16OS2 — CID 11117182

IUPAC(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
SMILESC=CC[C@H](O)CC1SCCCS1
InChIInChI=1S/C9H16OS2/c1-2-4-8(10)7-9-11-5-3-6-12-9/h2,8-10H,1,3-7H2/t8-/m0/s1
InChIKeyQJHUSPIHUKRXEV-QMMMGPOBSA-N
MW204.36 g/mol
LogP2.51
Rot. Bonds4

About (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol

(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol (PubChem CID 11117182) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
PubChem CID11117182
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
SMILESC=CC[C@H](O)CC1SCCCS1
InChIInChI=1S/C9H16OS2/c1-2-4-8(10)7-9-11-5-3-6-12-9/h2,8-10H,1,3-7H2/t8-/m0/s1
InChIKeyQJHUSPIHUKRXEV-QMMMGPOBSA-N
XLogP2.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-(1,3-dithian-2-yl)pent-4-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

(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(2R)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 101526097
4-Propan-2-ylsulfanylhex-5-en-3-ol
CID 134906015
(2S)-1-(2-triethylsilyl-1,3-dithian-2-yl)pent-4-en-2-ol
CID 134942308
Cyclohexyl 3-hydroxyhex-5-enedithioate
CID 134988724
(s)-4-(2-Vinyl-1,3-dithian-2-yl)butan-2-ol
CID 145997421
(2S)-1-(2-prop-2-enyl-1,3-dithian-2-yl)propan-2-ol
CID 178342094
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
7-Propylsulfanylhept-1-en-4-ol
CID 57677899
Hex-5-en-3-ol;3-methylthiane
CID 69957427
1-(2-Hydroxyhex-5-enylsulfanyl)hex-5-en-2-ol
CID 87503904

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol?
The IUPAC name of (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol (CID 11117182) is (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol.
What is the SMILES notation for (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol?
The canonical SMILES for (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol is C=CC[C@H](O)CC1SCCCS1.
What is the InChIKey of (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol?
The InChIKey is QJHUSPIHUKRXEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16OS2/c1-2-4-8(10)7-9-11-5-3-6-12-9/h2,8-10H,1,3-7H2/t8-/m0/s1.
What are the key properties of (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol?
(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol has a molecular weight of 204.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol is sourced from PubChem (CID 11117182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).