(4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene

C13H14S — CID 135196930

IUPAC(4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene
SMILESCCC1=CC=C(Sc2ccccc2)C1
InChIInChI=1S/C13H14S/c1-2-11-8-9-13(10-11)14-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3
InChIKeyDTVQPIHMMVVMQE-UHFFFAOYSA-N
MW202.32 g/mol
LogP4.40
Rot. Bonds3

About (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene

(4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene (PubChem CID 135196930) has the molecular formula C13H14S and a molecular weight of 202.32 g/mol. Its IUPAC name is (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene.

Molecular Properties

Compound Name(4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene
PubChem CID135196930
Molecular FormulaC13H14S
Molecular Weight202.32 g/mol
Exact Mass202.08
IUPAC Name(4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene
SMILESCCC1=CC=C(Sc2ccccc2)C1
InChIInChI=1S/C13H14S/c1-2-11-8-9-13(10-11)14-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3
InChIKeyDTVQPIHMMVVMQE-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene?
The IUPAC name of (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene (CID 135196930) is (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene.
What is the SMILES notation for (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene?
The canonical SMILES for (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene is CCC1=CC=C(Sc2ccccc2)C1.
What is the InChIKey of (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene?
The InChIKey is DTVQPIHMMVVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14S/c1-2-11-8-9-13(10-11)14-12-6-4-3-5-7-12/h3-9H,2,10H2,1H3.
What are the key properties of (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene?
(4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene has a molecular weight of 202.32 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclopenta-1,3-dien-1-yl)sulfanylbenzene is sourced from PubChem (CID 135196930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).