2-tetradecyl-1,3,5-trithiane

C17H34S3 — CID 154127290

IUPAC2-tetradecyl-1,3,5-trithiane
SMILESCCCCCCCCCCCCCCC1SCSCS1
InChIInChI=1S/C17H34S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-19-15-18-16-20-17/h17H,2-16H2,1H3
InChIKeyZYCIFILOPHHJLR-UHFFFAOYSA-N
MW334.66 g/mol
LogP7.53
Rot. Bonds13

About 2-tetradecyl-1,3,5-trithiane

2-tetradecyl-1,3,5-trithiane (PubChem CID 154127290) has the molecular formula C17H34S3 and a molecular weight of 334.66 g/mol. Its IUPAC name is 2-tetradecyl-1,3,5-trithiane.

Molecular Properties

Compound Name2-tetradecyl-1,3,5-trithiane
PubChem CID154127290
Molecular FormulaC17H34S3
Molecular Weight334.66 g/mol
Exact Mass334.18
IUPAC Name2-tetradecyl-1,3,5-trithiane
SMILESCCCCCCCCCCCCCCC1SCSCS1
InChIInChI=1S/C17H34S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-19-15-18-16-20-17/h17H,2-16H2,1H3
InChIKeyZYCIFILOPHHJLR-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.66
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-1,3-dithiane
CID 577314
5-chloro-2-hexyl-1,3-dithiane
CID 3036570
4-pentyl-1,3-dithiolane
CID 174302072
4-methyl-2-pentyl-1,3-dithiolane
CID 87588710
2-nonylthietane
CID 21487379
(4R,5S)-4-[5-(1,3-dithian-2-yl)pentyl]-2,2-dimethyl-5-octyl-1,3-dioxolane
CID 11761237
1-[2-(2-heptadecyl-1,3-dithiolan-4-yl)ethyl]piperazine
CID 88602089
1,4-dihexylcyclohexane
CID 22947938
1-hexyl-2-undecylcyclopropane
CID 58049498
2-[8-(1,3-dithian-2-yl)octyl]-1,3-dithiane
CID 3335424
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 2-tetradecyl-1,3,5-trithiane?
The IUPAC name of 2-tetradecyl-1,3,5-trithiane (CID 154127290) is 2-tetradecyl-1,3,5-trithiane.
What is the SMILES notation for 2-tetradecyl-1,3,5-trithiane?
The canonical SMILES for 2-tetradecyl-1,3,5-trithiane is CCCCCCCCCCCCCCC1SCSCS1.
What is the InChIKey of 2-tetradecyl-1,3,5-trithiane?
The InChIKey is ZYCIFILOPHHJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-19-15-18-16-20-17/h17H,2-16H2,1H3.
What are the key properties of 2-tetradecyl-1,3,5-trithiane?
2-tetradecyl-1,3,5-trithiane has a molecular weight of 334.66 g/mol, XLogP of 7.53, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecyl-1,3,5-trithiane is sourced from PubChem (CID 154127290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).