2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane

C17H30S4 — CID 72737616

IUPAC2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane
SMILESC=CCCCCC1(CCCC2SCCCS2)SCCCS1
InChIInChI=1S/C17H30S4/c1-2-3-4-5-10-17(20-14-8-15-21-17)11-6-9-16-18-12-7-13-19-16/h2,16H,1,3-15H2
InChIKeyNXYHEDRFVLCPRP-UHFFFAOYSA-N
MW362.70 g/mol
LogP6.67
Rot. Bonds9

About 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane

2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane (PubChem CID 72737616) has the molecular formula C17H30S4 and a molecular weight of 362.70 g/mol. Its IUPAC name is 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane.

Molecular Properties

Compound Name2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane
PubChem CID72737616
Molecular FormulaC17H30S4
Molecular Weight362.70 g/mol
Exact Mass362.12
IUPAC Name2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane
SMILESC=CCCCCC1(CCCC2SCCCS2)SCCCS1
InChIInChI=1S/C17H30S4/c1-2-3-4-5-10-17(20-14-8-15-21-17)11-6-9-16-18-12-7-13-19-16/h2,16H,1,3-15H2
InChIKeyNXYHEDRFVLCPRP-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.70
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane 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

2-(Hex-5-en-1-yl)-1,3-dithiane
CID 13244445
(19E)-1,5,10,14-tetrathiadispiro[5.2.59.106]tetracos-19-ene
CID 72734907
(20E)-1,5,12,16-tetrathiadispiro[5.4.511.86]tetracos-20-ene
CID 72734908
(21E)-1,5,12,16-tetrathiadispiro[5.4.511.106]hexacos-21-ene
CID 72734910
2,2-Di(pent-4-en-1-yl)-1,3-dithiane
CID 132538518
2-(But-3-en-1-yl)thiane
CID 12350945
2-[9-(1,3-Dithian-2-ylidene)nonylidene]-1,3-dithiane
CID 134602721
2-But-3-enyl-2-prop-2-enyl-1,3-dithiane
CID 11206677
2-Dec-9-enylidene-1,3-dithiane
CID 12519939
2-Dec-9-enyl-[1,3]dithiane
CID 12519945
2-Ethyl-2-pent-4-enyl-1,3-dithiane
CID 14783960
(20E)-1,5,11,15-tetrathiadispiro[5.3.510.116]hexacos-20-ene
CID 72734909

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane?
The IUPAC name of 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane (CID 72737616) is 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane.
What is the SMILES notation for 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane?
The canonical SMILES for 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane is C=CCCCCC1(CCCC2SCCCS2)SCCCS1.
What is the InChIKey of 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane?
The InChIKey is NXYHEDRFVLCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S4/c1-2-3-4-5-10-17(20-14-8-15-21-17)11-6-9-16-18-12-7-13-19-16/h2,16H,1,3-15H2.
What are the key properties of 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane?
2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane has a molecular weight of 362.70 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dithian-2-yl)propyl]-2-hex-5-enyl-1,3-dithiane is sourced from PubChem (CID 72737616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).