(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol

C11H20OS2 — CID 102513540

IUPAC(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol
SMILESC/C=C/C1(C[C@H](O)CC)SCCCS1
InChIInChI=1S/C11H20OS2/c1-3-6-11(9-10(12)4-2)13-7-5-8-14-11/h3,6,10,12H,4-5,7-9H2,1-2H3/b6-3+/t10-/m1/s1
InChIKeyCUTSFAFETQVVFK-QLCVYAKKSA-N
MW232.41 g/mol
LogP3.29
Rot. Bonds4

About (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol

(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol (PubChem CID 102513540) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol
PubChem CID102513540
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Name(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol
SMILESC/C=C/C1(C[C@H](O)CC)SCCCS1
InChIInChI=1S/C11H20OS2/c1-3-6-11(9-10(12)4-2)13-7-5-8-14-11/h3,6,10,12H,4-5,7-9H2,1-2H3/b6-3+/t10-/m1/s1
InChIKeyCUTSFAFETQVVFK-QLCVYAKKSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-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-pent-4-enyl-1,3-dithian-2-yl)propan-2-ol
CID 10490690
(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 11117182
(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
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
(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
(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
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol (CID 102513540) is (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol is C/C=C/C1(C[C@H](O)CC)SCCCS1.
What is the InChIKey of (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is CUTSFAFETQVVFK-QLCVYAKKSA-N. The full InChI is InChI=1S/C11H20OS2/c1-3-6-11(9-10(12)4-2)13-7-5-8-14-11/h3,6,10,12H,4-5,7-9H2,1-2H3/b6-3+/t10-/m1/s1.
What are the key properties of (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol?
(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 232.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 102513540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).