2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane

C22H36S — CID 129018953

IUPAC2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane
SMILESCCCCC1(CCC)CC(CCC)CC(C2=CC=CC=CC2)S1
InChIInChI=1S/C22H36S/c1-4-7-16-22(15-6-3)18-19(12-5-2)17-21(23-22)20-13-10-8-9-11-14-20/h8-11,13,19,21H,4-7,12,14-18H2,1-3H3
InChIKeyWQZSWTIGMWTIMZ-UHFFFAOYSA-N
MW332.60 g/mol
LogP7.47
Rot. Bonds8

About 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane

2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane (PubChem CID 129018953) has the molecular formula C22H36S and a molecular weight of 332.60 g/mol. Its IUPAC name is 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane.

Molecular Properties

Compound Name2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane
PubChem CID129018953
Molecular FormulaC22H36S
Molecular Weight332.60 g/mol
Exact Mass332.25
IUPAC Name2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane
SMILESCCCCC1(CCC)CC(CCC)CC(C2=CC=CC=CC2)S1
InChIInChI=1S/C22H36S/c1-4-7-16-22(15-6-3)18-19(12-5-2)17-21(23-22)20-13-10-8-9-11-14-20/h8-11,13,19,21H,4-7,12,14-18H2,1-3H3
InChIKeyWQZSWTIGMWTIMZ-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.60
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane?
The IUPAC name of 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane (CID 129018953) is 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane.
What is the SMILES notation for 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane?
The canonical SMILES for 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane is CCCCC1(CCC)CC(CCC)CC(C2=CC=CC=CC2)S1.
What is the InChIKey of 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane?
The InChIKey is WQZSWTIGMWTIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36S/c1-4-7-16-22(15-6-3)18-19(12-5-2)17-21(23-22)20-13-10-8-9-11-14-20/h8-11,13,19,21H,4-7,12,14-18H2,1-3H3.
What are the key properties of 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane?
2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane has a molecular weight of 332.60 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-cyclohepta-1,3,5-trien-1-yl-2,4-dipropylthiane is sourced from PubChem (CID 129018953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).