3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene

C21H36S — CID 123192901

IUPAC3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCCC(C)(CC)CC(CC)(CC)SC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C21H36S/c1-8-20(7,9-2)17-21(10-3,11-4)22-18-13-12-15-19(5,6)16-14-18/h12-16H,8-11,17H2,1-7H3
InChIKeySQZGXJFIJCOQAH-UHFFFAOYSA-N
MW320.59 g/mol
LogP7.53
Rot. Bonds8

About 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene

3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123192901) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123192901
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Name3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene
SMILESCCC(C)(CC)CC(CC)(CC)SC1=CC=CC(C)(C)C=C1
InChIInChI=1S/C21H36S/c1-8-20(7,9-2)17-21(10-3,11-4)22-18-13-12-15-19(5,6)16-14-18/h12-16H,8-11,17H2,1-7H3
InChIKeySQZGXJFIJCOQAH-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene (CID 123192901) is 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene is CCC(C)(CC)CC(CC)(CC)SC1=CC=CC(C)(C)C=C1.
What is the InChIKey of 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is SQZGXJFIJCOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36S/c1-8-20(7,9-2)17-21(10-3,11-4)22-18-13-12-15-19(5,6)16-14-18/h12-16H,8-11,17H2,1-7H3.
What are the key properties of 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene?
3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 320.59 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-5-methylheptan-3-yl)sulfanyl-7,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123192901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).