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'}

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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).