2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane

C12H20F2S2 — CID 102156320

IUPAC2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane
SMILESCCCCCC1(CC=C(F)F)SCCCS1
InChIInChI=1S/C12H20F2S2/c1-2-3-4-7-12(8-6-11(13)14)15-9-5-10-16-12/h6H,2-5,7-10H2,1H3
InChIKeySQYGWPSHSJFUIQ-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.30
Rot. Bonds6

About 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane

2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane (PubChem CID 102156320) has the molecular formula C12H20F2S2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane.

Molecular Properties

Compound Name2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane
PubChem CID102156320
Molecular FormulaC12H20F2S2
Molecular Weight266.42 g/mol
Exact Mass266.10
IUPAC Name2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane
SMILESCCCCCC1(CC=C(F)F)SCCCS1
InChIInChI=1S/C12H20F2S2/c1-2-3-4-7-12(8-6-11(13)14)15-9-5-10-16-12/h6H,2-5,7-10H2,1H3
InChIKeySQYGWPSHSJFUIQ-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-5-[2-[(Z)-oct-2-enyl]-1,3-dithian-2-yl]pent-2-en-1-ol
CID 10805245
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(2-dodecyl-1,3-dithian-2-yl)ethanol
CID 101014976
methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
CID 100963583
2-hexyl-2-oct-7-ynyl-1,3-dithiolane
CID 71409527
2-hex-5-enyl-2-[2-(2-hex-5-enyl-1,3-dithian-2-yl)ethyl]-1,3-dithiane
CID 72737617
4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
CID 593950
2,2-bis(pent-4-enyl)-1,3-dithiane
CID 132538518
4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
CID 10895963
(2-dodecylthiolan-2-yl)methanamine
CID 83174026
heptadecane;hypofluorous acid
CID 158426244
alumane;cyclohexane;hexane
CID 175455201
methyl (E)-7-[2-[(E)-5-methoxy-5-oxopent-3-enyl]-1,3-dithian-2-yl]hept-2-enoate
CID 23254615

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane?
The IUPAC name of 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane (CID 102156320) is 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane.
What is the SMILES notation for 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane?
The canonical SMILES for 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane is CCCCCC1(CC=C(F)F)SCCCS1.
What is the InChIKey of 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane?
The InChIKey is SQYGWPSHSJFUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2S2/c1-2-3-4-7-12(8-6-11(13)14)15-9-5-10-16-12/h6H,2-5,7-10H2,1H3.
What are the key properties of 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane?
2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane has a molecular weight of 266.42 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroprop-2-enyl)-2-pentyl-1,3-dithiane is sourced from PubChem (CID 102156320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).