(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane

C13H22S — CID 134945717

IUPAC(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
SMILESC=C(C)[C@H]1CCCS[C@@H]1/C=C/CCC
InChIInChI=1S/C13H22S/c1-4-5-6-9-13-12(11(2)3)8-7-10-14-13/h6,9,12-13H,2,4-5,7-8,10H2,1,3H3/b9-6+/t12-,13-/m1/s1
InChIKeyQISWRBYYACJWQT-BHAGLWOSSA-N
MW210.39 g/mol
LogP4.43
Rot. Bonds4

About (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane

(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane (PubChem CID 134945717) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane.

Molecular Properties

Compound Name(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
PubChem CID134945717
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane
SMILESC=C(C)[C@H]1CCCS[C@@H]1/C=C/CCC
InChIInChI=1S/C13H22S/c1-4-5-6-9-13-12(11(2)3)8-7-10-14-13/h6,9,12-13H,2,4-5,7-8,10H2,1,3H3/b9-6+/t12-,13-/m1/s1
InChIKeyQISWRBYYACJWQT-BHAGLWOSSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane 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

6-Methyl-9-prop-1-en-2-yl-1,4-dithiaspiro[4.5]dec-6-ene
CID 15625911
Methyl(2-(4-methylcyclohex-3-en-1-yl)propyl)sulfane
CID 134128395
3-(Methylsulfanylmethyl)cyclohexene
CID 12936957
5-Cyclohexyl-2-methyl-2,3-dihydrothiophene
CID 68347668
1-Methyl-4-(3,3,3-trifluoropropylsulfanylmethyl)cyclohexene
CID 145543781
2H-Thiopyran, 3,6-dihydro-2,2,4-trimethyl-
CID 12282559
6-Methylsulfanyl-6-propan-2-yl-2,5-dihydrothiopyran
CID 12669525
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
5-Heptan-3-yl-2,3-dihydrothiophene
CID 100984300
5-Methyl-2-propyl-3,6-dihydro-2h-thiopyran
CID 129806165
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane?
The IUPAC name of (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane (CID 134945717) is (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane.
What is the SMILES notation for (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane?
The canonical SMILES for (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane is C=C(C)[C@H]1CCCS[C@@H]1/C=C/CCC.
What is the InChIKey of (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane?
The InChIKey is QISWRBYYACJWQT-BHAGLWOSSA-N. The full InChI is InChI=1S/C13H22S/c1-4-5-6-9-13-12(11(2)3)8-7-10-14-13/h6,9,12-13H,2,4-5,7-8,10H2,1,3H3/b9-6+/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane?
(2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane has a molecular weight of 210.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(E)-pent-1-enyl]-3-prop-1-en-2-ylthiane is sourced from PubChem (CID 134945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).