(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol

C13H24O2S2 — CID 10901871

IUPAC(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
SMILESC/C=C/CCC1(C[C@@H](O)CCO)SCCCS1
InChIInChI=1S/C13H24O2S2/c1-2-3-4-7-13(11-12(15)6-8-14)16-9-5-10-17-13/h2-3,12,14-15H,4-11H2,1H3/b3-2+/t12-/m0/s1
InChIKeyCUDUJMDHRSRJBO-JDGPPOGSSA-N
MW276.47 g/mol
LogP3.04
Rot. Bonds7

About (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol

(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol (PubChem CID 10901871) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol.

Molecular Properties

Compound Name(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
PubChem CID10901871
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
SMILESC/C=C/CCC1(C[C@@H](O)CCO)SCCCS1
InChIInChI=1S/C13H24O2S2/c1-2-3-4-7-13(11-12(15)6-8-14)16-9-5-10-17-13/h2-3,12,14-15H,4-11H2,1H3/b3-2+/t12-/m0/s1
InChIKeyCUDUJMDHRSRJBO-JDGPPOGSSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol 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-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
CID 10490690
(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
CID 135030724
2-Cyclohexen-1-ol, 3-(2-methyl-m-dithian-2-yl)-
CID 615410
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
4-(2-But-3-enyl-1,3-dithian-2-yl)butan-1-ol
CID 121013061
1-(4-Methyl-1,3-dithiolan-2-yl)dec-2-en-4-ol
CID 88789774
(2S,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol
CID 10243572
(2R,4S,6S)-2-prop-2-enyl-1,7-dithiaspiro[5.5]undecan-4-ol
CID 10467009
3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
CID 11133750

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol?
The IUPAC name of (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol (CID 10901871) is (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol.
What is the SMILES notation for (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol?
The canonical SMILES for (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol is C/C=C/CCC1(C[C@@H](O)CCO)SCCCS1.
What is the InChIKey of (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol?
The InChIKey is CUDUJMDHRSRJBO-JDGPPOGSSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-2-3-4-7-13(11-12(15)6-8-14)16-9-5-10-17-13/h2-3,12,14-15H,4-11H2,1H3/b3-2+/t12-/m0/s1.
What are the key properties of (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol?
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol has a molecular weight of 276.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol is sourced from PubChem (CID 10901871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).